GENERAL INFO

Title: 000077135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 1
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: -593.061366968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0984 -3.0705 -0.3455 3.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4946 -72.7374 -83.3559 4.3527 2.8125 0.2731

JOB |

Energies

Energy Value Units
SCF Done: -593.061396207 Eh
Zero-point correction 0.197805 Eh
Thermal correction to Energy 0.209645 Eh
Thermal correction to Enthalpy 0.210590 Eh
Thermal correction to Gibbs Free Energy 0.158949 Eh
Sum of electronic and zero-point Energies -592.863591 Eh
Sum of electronic and thermal Energies -592.851751 Eh
Sum of electronic and thermal Enthalpies -592.850807 Eh
Sum of electronic and thermal Free Energies -592.902447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1905 3.0528 -0.1346 3.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3023 -73.6049 -83.1880 -4.3435 -2.0812 -1.3843

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