GENERAL INFO

Title: 000087182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 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: -480.328993838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6218 -0.8926 -0.9525 2.0819

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4099 -62.4811 -62.0275 2.6659 0.7810 -4.3106

JOB |

Energies

Energy Value Units
SCF Done: -480.328989658 Eh
Zero-point correction 0.215237 Eh
Thermal correction to Energy 0.228290 Eh
Thermal correction to Enthalpy 0.229234 Eh
Thermal correction to Gibbs Free Energy 0.175406 Eh
Sum of electronic and zero-point Energies -480.113753 Eh
Sum of electronic and thermal Energies -480.100700 Eh
Sum of electronic and thermal Enthalpies -480.099756 Eh
Sum of electronic and thermal Free Energies -480.153584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6867 -0.9921 -0.7111 2.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2819 -64.1528 -60.5316 2.3034 0.2017 -4.0878

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