GENERAL INFO

Title: 000109581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 1
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: -440.855883226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4946 -0.4941 -0.0006 0.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4657 -48.9048 -64.9946 -3.6914 0.0021 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -440.855873502 Eh
Zero-point correction 0.173254 Eh
Thermal correction to Energy 0.183724 Eh
Thermal correction to Enthalpy 0.184668 Eh
Thermal correction to Gibbs Free Energy 0.138696 Eh
Sum of electronic and zero-point Energies -440.682620 Eh
Sum of electronic and thermal Energies -440.672150 Eh
Sum of electronic and thermal Enthalpies -440.671205 Eh
Sum of electronic and thermal Free Energies -440.717178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4993 0.4893 -0.0006 0.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5177 -48.8923 -64.9946 -3.6766 -0.0022 -0.0001

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