GENERAL INFO

Title: 000140689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -708.435584194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8225 1.0496 -3.6483 3.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4698 -92.7233 -101.8297 3.0274 1.3593 2.2080

JOB |

Energies

Energy Value Units
SCF Done: -708.435598690 Eh
Zero-point correction 0.237717 Eh
Thermal correction to Energy 0.252250 Eh
Thermal correction to Enthalpy 0.253194 Eh
Thermal correction to Gibbs Free Energy 0.194787 Eh
Sum of electronic and zero-point Energies -708.197882 Eh
Sum of electronic and thermal Energies -708.183348 Eh
Sum of electronic and thermal Enthalpies -708.182404 Eh
Sum of electronic and thermal Free Energies -708.240812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9204 -1.8426 3.2935 3.8846

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6024 -93.8818 -100.4498 -2.9352 -1.7941 3.9815

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