GENERAL INFO

Title: 000075646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 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: -212.233031323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9046 -0.4668 -1.0598 1.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3685 -30.7905 -30.1864 -1.1867 -2.7579 0.0324

JOB |

Energies

Energy Value Units
SCF Done: -212.233020922 Eh
Zero-point correction 0.124575 Eh
Thermal correction to Energy 0.130593 Eh
Thermal correction to Enthalpy 0.131537 Eh
Thermal correction to Gibbs Free Energy 0.095641 Eh
Sum of electronic and zero-point Energies -212.108446 Eh
Sum of electronic and thermal Energies -212.102428 Eh
Sum of electronic and thermal Enthalpies -212.101484 Eh
Sum of electronic and thermal Free Energies -212.137380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8820 0.5822 1.0208 1.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2012 -30.9026 -30.2260 1.6312 2.6509 -0.0348

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