GENERAL INFO

Title: 000053737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -650.742881322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1734 0.7854 -0.0218 1.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4074 -84.0232 -92.4991 3.1177 0.0218 -0.1966

JOB |

Energies

Energy Value Units
SCF Done: -650.742880199 Eh
Zero-point correction 0.257310 Eh
Thermal correction to Energy 0.272633 Eh
Thermal correction to Enthalpy 0.273578 Eh
Thermal correction to Gibbs Free Energy 0.214237 Eh
Sum of electronic and zero-point Energies -650.485570 Eh
Sum of electronic and thermal Energies -650.470247 Eh
Sum of electronic and thermal Enthalpies -650.469303 Eh
Sum of electronic and thermal Free Energies -650.528643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1795 0.7766 0.0010 1.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5134 -83.9620 -92.5042 -3.2278 -0.0136 -0.0313

Report data Creative Commons License
This HTML file Creative Commons License