GENERAL INFO

Title: 000297363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO2
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: -706.282909863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1675 0.8361 1.9229 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4076 -98.1445 -87.8185 1.1054 -1.2933 4.6957

JOB |

Energies

Energy Value Units
SCF Done: -706.282861423 Eh
Zero-point correction 0.207581 Eh
Thermal correction to Energy 0.221320 Eh
Thermal correction to Enthalpy 0.222264 Eh
Thermal correction to Gibbs Free Energy 0.165501 Eh
Sum of electronic and zero-point Energies -706.075280 Eh
Sum of electronic and thermal Energies -706.061541 Eh
Sum of electronic and thermal Enthalpies -706.060597 Eh
Sum of electronic and thermal Free Energies -706.117360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1833 2.0803 0.0218 3.0157

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6048 -85.6971 -100.0053 1.0109 -0.0579 -0.0438

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