GENERAL INFO

Title: /46 46_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474938
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H18BN2O4
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: -978.539947602 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2451 -3.0185 4.2056 5.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1348 -126.3918 -127.2650 -6.4604 -4.8728 -1.4993

JOB |

Energies

Energy Value Units
SCF Done: -978.539947602 Eh
Zero-point correction 0.312847 Eh
Thermal correction to Energy 0.334085 Eh
Thermal correction to Enthalpy 0.335029 Eh
Thermal correction to Gibbs Free Energy 0.259518 Eh
Sum of electronic and zero-point Energies -978.227101 Eh
Sum of electronic and thermal Energies -978.205863 Eh
Sum of electronic and thermal Enthalpies -978.204919 Eh
Sum of electronic and thermal Free Energies -978.280430 Eh

Spin

S^2

S**2 before annihilation = 0.7596

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2451 -3.0185 4.2056 5.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1348 -126.3917 -127.2650 -6.4604 -4.8728 -1.4993

JOB |

Energies

Energy Value Units
SCF Done: -979.618064438 Eh

Energy Value Units
HF -979.6180644 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1824 -3.0884 4.0434 5.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3625 -127.7568 -128.1994 -6.8604 -4.7582 -1.5222

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