GENERAL INFO

Title: 000289825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183087
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: -706.188208269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9701 4.5981 -0.1664 4.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8275 -101.3934 -89.0009 6.4226 0.5927 0.1630

JOB |

Energies

Energy Value Units
SCF Done: -706.188221516 Eh
Zero-point correction 0.206136 Eh
Thermal correction to Energy 0.219783 Eh
Thermal correction to Enthalpy 0.220727 Eh
Thermal correction to Gibbs Free Energy 0.164732 Eh
Sum of electronic and zero-point Energies -705.982085 Eh
Sum of electronic and thermal Energies -705.968439 Eh
Sum of electronic and thermal Enthalpies -705.967495 Eh
Sum of electronic and thermal Free Energies -706.023490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7780 -4.6264 0.3212 4.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5028 -100.3609 -89.0495 7.1453 -1.5347 1.0976

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