GENERAL INFO

Title: 000249017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13NO
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: -327.852924342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4811 -0.6858 1.4358 2.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6117 -45.1908 -44.3149 -1.2833 2.0296 0.1139

JOB |

Energies

Energy Value Units
SCF Done: -327.852934225 Eh
Zero-point correction 0.178109 Eh
Thermal correction to Energy 0.187780 Eh
Thermal correction to Enthalpy 0.188724 Eh
Thermal correction to Gibbs Free Energy 0.143901 Eh
Sum of electronic and zero-point Energies -327.674825 Eh
Sum of electronic and thermal Energies -327.665154 Eh
Sum of electronic and thermal Enthalpies -327.664210 Eh
Sum of electronic and thermal Free Energies -327.709034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4805 0.7670 1.3950 2.9475

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6523 -45.2385 -44.3311 -1.3575 -1.8909 -0.0614

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