GENERAL INFO

Title: 000282377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2
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: -668.224431076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3077 0.8735 0.0006 2.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1074 -77.7610 -92.5664 -7.1075 -0.0043 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -668.224431572 Eh
Zero-point correction 0.201267 Eh
Thermal correction to Energy 0.214659 Eh
Thermal correction to Enthalpy 0.215603 Eh
Thermal correction to Gibbs Free Energy 0.159942 Eh
Sum of electronic and zero-point Energies -668.023164 Eh
Sum of electronic and thermal Energies -668.009772 Eh
Sum of electronic and thermal Enthalpies -668.008828 Eh
Sum of electronic and thermal Free Energies -668.064490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3231 0.8316 -0.0001 2.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2738 -78.0740 -92.5665 7.2824 0.0042 -0.0030

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