GENERAL INFO

Title: /16 16_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474229
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H15BNO3
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: -846.868231880 Eh

Spin

S^2

S**2 before annihilation = 0.8119

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2867 0.5278 -0.9438 9.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3114 -113.2786 -97.2559 -4.8241 3.7299 -7.8762

JOB |

Energies

Energy Value Units
SCF Done: -846.868231881 Eh
Zero-point correction 0.268560 Eh
Thermal correction to Energy 0.287338 Eh
Thermal correction to Enthalpy 0.288283 Eh
Thermal correction to Gibbs Free Energy 0.218765 Eh
Sum of electronic and zero-point Energies -846.599672 Eh
Sum of electronic and thermal Energies -846.580894 Eh
Sum of electronic and thermal Enthalpies -846.579949 Eh
Sum of electronic and thermal Free Energies -846.649467 Eh

Spin

S^2

S**2 before annihilation = 0.8119

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2867 0.5278 -0.9438 9.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3114 -113.2786 -97.2559 -4.8241 3.7299 -7.8762

JOB |

Energies

Energy Value Units
SCF Done: -847.797943608 Eh

Energy Value Units
HF -847.7979436 Eh

Spin

S^2

S**2 before annihilation = 0.8083

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7055 0.4558 -0.8971 9.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8614 -114.5498 -97.4141 -4.9309 3.7411 -7.9804

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