GENERAL INFO

Title: 000004386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 2
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: -706.300981349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0156 0.9136 -0.0264 0.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5421 -84.0522 -95.9245 2.5842 0.5295 -3.7335

JOB |

Energies

Energy Value Units
SCF Done: -706.300957083 Eh
Zero-point correction 0.208917 Eh
Thermal correction to Energy 0.221844 Eh
Thermal correction to Enthalpy 0.222789 Eh
Thermal correction to Gibbs Free Energy 0.168660 Eh
Sum of electronic and zero-point Energies -706.092040 Eh
Sum of electronic and thermal Energies -706.079113 Eh
Sum of electronic and thermal Enthalpies -706.078169 Eh
Sum of electronic and thermal Free Energies -706.132297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0281 0.9108 -0.0719 0.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3069 -83.5336 -96.5867 -2.4153 0.7253 2.4285

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