GENERAL INFO

Title: 000283819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO
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: -707.257456040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0129 1.7813 -0.0009 7.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0218 -85.2773 -95.8483 2.7443 -0.0021 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -707.257455824 Eh
Zero-point correction 0.217182 Eh
Thermal correction to Energy 0.229165 Eh
Thermal correction to Enthalpy 0.230110 Eh
Thermal correction to Gibbs Free Energy 0.178650 Eh
Sum of electronic and zero-point Energies -707.040273 Eh
Sum of electronic and thermal Energies -707.028290 Eh
Sum of electronic and thermal Enthalpies -707.027346 Eh
Sum of electronic and thermal Free Energies -707.078806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0547 -1.6069 -0.0011 7.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7952 -85.4991 -95.8489 3.3884 0.0033 -0.0078

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