GENERAL INFO

Title: 000191337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -932.704376943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0115 1.5535 -0.2678 1.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2702 -107.3683 -122.4183 -1.3277 -6.7260 5.4230

JOB |

Energies

Energy Value Units
SCF Done: -932.704367280 Eh
Zero-point correction 0.227400 Eh
Thermal correction to Energy 0.244280 Eh
Thermal correction to Enthalpy 0.245224 Eh
Thermal correction to Gibbs Free Energy 0.179962 Eh
Sum of electronic and zero-point Energies -932.476968 Eh
Sum of electronic and thermal Energies -932.460087 Eh
Sum of electronic and thermal Enthalpies -932.459143 Eh
Sum of electronic and thermal Free Energies -932.524405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1051 -1.0633 -1.0755 1.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7990 -104.9589 -122.4300 -6.9767 7.6942 2.5020

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