GENERAL INFO

Title: 000276697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174533
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: -668.168702721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6136 -3.7965 0.2365 4.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3571 -88.2545 -89.3604 -5.9942 0.9141 -0.6871

JOB |

Energies

Energy Value Units
SCF Done: -668.168721680 Eh
Zero-point correction 0.200730 Eh
Thermal correction to Energy 0.212798 Eh
Thermal correction to Enthalpy 0.213742 Eh
Thermal correction to Gibbs Free Energy 0.160114 Eh
Sum of electronic and zero-point Energies -667.967992 Eh
Sum of electronic and thermal Energies -667.955923 Eh
Sum of electronic and thermal Enthalpies -667.954979 Eh
Sum of electronic and thermal Free Energies -668.008607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7906 3.6756 0.0041 4.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1551 -89.2065 -89.4420 -4.4800 -0.0047 -0.0049

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