GENERAL INFO

Title: 000054677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -687.592266895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4960 2.8240 -0.4934 2.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7442 -83.8999 -99.4136 -2.1490 -0.6825 2.0499

JOB |

Energies

Energy Value Units
SCF Done: -687.592242848 Eh
Zero-point correction 0.247186 Eh
Thermal correction to Energy 0.259161 Eh
Thermal correction to Enthalpy 0.260105 Eh
Thermal correction to Gibbs Free Energy 0.209752 Eh
Sum of electronic and zero-point Energies -687.345057 Eh
Sum of electronic and thermal Energies -687.333082 Eh
Sum of electronic and thermal Enthalpies -687.332138 Eh
Sum of electronic and thermal Free Energies -687.382490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5297 2.8175 0.4959 2.9095

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5957 -84.0455 -99.3897 2.3294 -0.8886 -1.9778

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