GENERAL INFO

Title: 000250399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.483532190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5600 1.5063 -0.0271 1.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5315 -85.5883 -94.1880 10.2886 -6.7238 0.0690

JOB |

Energies

Energy Value Units
SCF Done: -707.483519366 Eh
Zero-point correction 0.230457 Eh
Thermal correction to Energy 0.244795 Eh
Thermal correction to Enthalpy 0.245739 Eh
Thermal correction to Gibbs Free Energy 0.187096 Eh
Sum of electronic and zero-point Energies -707.253062 Eh
Sum of electronic and thermal Energies -707.238724 Eh
Sum of electronic and thermal Enthalpies -707.237780 Eh
Sum of electronic and thermal Free Energies -707.296423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5145 1.5152 -0.1509 1.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9896 -86.2564 -93.8809 9.5185 -7.6422 -0.6729

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