GENERAL INFO

Title: 000026687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 2
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: -746.713882995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9594 1.9483 -1.0766 3.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4903 -107.2405 -107.4962 -7.3761 6.9282 4.9128

JOB |

Energies

Energy Value Units
SCF Done: -746.713819844 Eh
Zero-point correction 0.258003 Eh
Thermal correction to Energy 0.273657 Eh
Thermal correction to Enthalpy 0.274602 Eh
Thermal correction to Gibbs Free Energy 0.214754 Eh
Sum of electronic and zero-point Energies -746.455817 Eh
Sum of electronic and thermal Energies -746.440162 Eh
Sum of electronic and thermal Enthalpies -746.439218 Eh
Sum of electronic and thermal Free Energies -746.499066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9570 -2.1047 0.7381 3.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9285 -112.2005 -102.4969 -10.1203 1.0077 0.4568

Report data Creative Commons License
This HTML file Creative Commons License