GENERAL INFO

Title: 000073811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: -522.943829358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6682 -3.1633 -1.5496 4.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1920 -83.4573 -76.6680 6.6692 -0.4018 -4.5848

JOB |

Energies

Energy Value Units
SCF Done: -522.943825862 Eh
Zero-point correction 0.295388 Eh
Thermal correction to Energy 0.311266 Eh
Thermal correction to Enthalpy 0.312210 Eh
Thermal correction to Gibbs Free Energy 0.250491 Eh
Sum of electronic and zero-point Energies -522.648438 Eh
Sum of electronic and thermal Energies -522.632560 Eh
Sum of electronic and thermal Enthalpies -522.631616 Eh
Sum of electronic and thermal Free Energies -522.693334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6951 -3.0724 1.6802 4.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4102 -83.2650 -77.1005 -6.9256 -0.0197 5.0087

Report data Creative Commons License
This HTML file Creative Commons License