GENERAL INFO

Title: 000087919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -406.335540931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0847 -1.0006 0.9313 2.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0107 -56.9034 -58.1377 -2.4726 -4.1814 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -406.335544300 Eh
Zero-point correction 0.232450 Eh
Thermal correction to Energy 0.244659 Eh
Thermal correction to Enthalpy 0.245603 Eh
Thermal correction to Gibbs Free Energy 0.195294 Eh
Sum of electronic and zero-point Energies -406.103094 Eh
Sum of electronic and thermal Energies -406.090885 Eh
Sum of electronic and thermal Enthalpies -406.089941 Eh
Sum of electronic and thermal Free Energies -406.140250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0053 0.4919 -1.3966 2.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5818 -58.2863 -57.0047 4.9420 0.2094 0.5789

Report data Creative Commons License
This HTML file Creative Commons License