GENERAL INFO

Title: /2 2_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474320
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H13BN5O4
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1139.62000243 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7248 0.6037 2.5537 12.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2956 -126.7623 -136.8985 12.9367 -6.6323 10.1086

JOB |

Energies

Energy Value Units
SCF Done: -1139.62000243 Eh
Zero-point correction 0.273398 Eh
Thermal correction to Energy 0.296904 Eh
Thermal correction to Enthalpy 0.297848 Eh
Thermal correction to Gibbs Free Energy 0.216202 Eh
Sum of electronic and zero-point Energies -1139.346604 Eh
Sum of electronic and thermal Energies -1139.323098 Eh
Sum of electronic and thermal Enthalpies -1139.322154 Eh
Sum of electronic and thermal Free Energies -1139.403801 Eh

Spin

S^2

S**2 before annihilation = 0.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7248 0.6037 2.5537 12.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2956 -126.7623 -136.8985 12.9367 -6.6323 10.1086

JOB |

Energies

Energy Value Units
SCF Done: -1140.88571241 Eh

Energy Value Units
HF -1140.8857124 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9842 0.5654 2.5369 13.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6614 -127.4676 -138.2829 13.2230 -6.7212 10.8503

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