GENERAL INFO

Title: 000046120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 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: -727.080048224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6785 0.8368 1.8815 2.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7473 -88.2581 -100.5480 0.6229 -5.1121 -0.2638

JOB |

Energies

Energy Value Units
SCF Done: -727.080124897 Eh
Zero-point correction 0.282199 Eh
Thermal correction to Energy 0.299901 Eh
Thermal correction to Enthalpy 0.300845 Eh
Thermal correction to Gibbs Free Energy 0.236140 Eh
Sum of electronic and zero-point Energies -726.797926 Eh
Sum of electronic and thermal Energies -726.780224 Eh
Sum of electronic and thermal Enthalpies -726.779280 Eh
Sum of electronic and thermal Free Energies -726.843984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7548 0.6653 -1.8786 2.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9710 -88.0321 -99.8417 -1.9625 -5.6103 2.5107

Report data Creative Commons License
This HTML file Creative Commons License