GENERAL INFO

Title: 000094577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1046.86164177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3845 -0.7622 -0.0026 8.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0717 -105.0979 -132.9985 -9.2489 0.0291 -0.0186

JOB |

Energies

Energy Value Units
SCF Done: -1046.86158940 Eh
Zero-point correction 0.247219 Eh
Thermal correction to Energy 0.263672 Eh
Thermal correction to Enthalpy 0.264616 Eh
Thermal correction to Gibbs Free Energy 0.203502 Eh
Sum of electronic and zero-point Energies -1046.614371 Eh
Sum of electronic and thermal Energies -1046.597918 Eh
Sum of electronic and thermal Enthalpies -1046.596973 Eh
Sum of electronic and thermal Free Energies -1046.658087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0720 -2.3920 0.0026 8.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1681 -110.6202 -132.9960 18.4200 0.0316 0.0128

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