GENERAL INFO

Title: 000050400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -597.842776067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3519 0.9449 -3.6766 3.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8472 -85.2619 -84.3446 1.1217 3.3936 8.4320

JOB |

Energies

Energy Value Units
SCF Done: -597.842735623 Eh
Zero-point correction 0.288948 Eh
Thermal correction to Energy 0.302616 Eh
Thermal correction to Enthalpy 0.303561 Eh
Thermal correction to Gibbs Free Energy 0.249306 Eh
Sum of electronic and zero-point Energies -597.553788 Eh
Sum of electronic and thermal Energies -597.540119 Eh
Sum of electronic and thermal Enthalpies -597.539175 Eh
Sum of electronic and thermal Free Energies -597.593430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3442 -0.8767 3.6939 3.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1366 -84.9573 -84.6480 -1.1936 -2.5338 8.7459

Report data Creative Commons License
This HTML file Creative Commons License