GENERAL INFO

Title: 000124318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -326.975687890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5186 -0.8903 1.2450 3.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0005 -35.5508 -37.9498 -2.9762 3.8098 -0.1304

JOB |

Energies

Energy Value Units
SCF Done: -326.975688085 Eh
Zero-point correction 0.169714 Eh
Thermal correction to Energy 0.178216 Eh
Thermal correction to Enthalpy 0.179160 Eh
Thermal correction to Gibbs Free Energy 0.136812 Eh
Sum of electronic and zero-point Energies -326.805974 Eh
Sum of electronic and thermal Energies -326.797472 Eh
Sum of electronic and thermal Enthalpies -326.796528 Eh
Sum of electronic and thermal Free Energies -326.838877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5252 1.3916 0.9867 3.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7005 -35.1535 -37.5192 -3.9618 -3.6046 -0.0125

Report data Creative Commons License
This HTML file Creative Commons License