GENERAL INFO

Title: 000280325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176668
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: -668.226989682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8157 2.9750 -0.2563 4.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3698 -77.0827 -89.3430 -2.9221 0.2662 -0.2128

JOB |

Energies

Energy Value Units
SCF Done: -668.226974131 Eh
Zero-point correction 0.200797 Eh
Thermal correction to Energy 0.213109 Eh
Thermal correction to Enthalpy 0.214054 Eh
Thermal correction to Gibbs Free Energy 0.162693 Eh
Sum of electronic and zero-point Energies -668.026177 Eh
Sum of electronic and thermal Energies -668.013865 Eh
Sum of electronic and thermal Enthalpies -668.012920 Eh
Sum of electronic and thermal Free Energies -668.064281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8617 2.9419 0.0407 4.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8297 -76.7560 -89.3647 2.7004 -0.2327 -0.0267

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