GENERAL INFO

Title: 000095388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -484.845301719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9831 -0.9074 0.2396 1.3592

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0286 -70.7249 -72.0112 -0.5986 -1.0657 -0.1976

JOB |

Energies

Energy Value Units
SCF Done: -484.845267807 Eh
Zero-point correction 0.288684 Eh
Thermal correction to Energy 0.303670 Eh
Thermal correction to Enthalpy 0.304615 Eh
Thermal correction to Gibbs Free Energy 0.245027 Eh
Sum of electronic and zero-point Energies -484.556584 Eh
Sum of electronic and thermal Energies -484.541597 Eh
Sum of electronic and thermal Enthalpies -484.540653 Eh
Sum of electronic and thermal Free Energies -484.600241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0003 -0.8192 0.4182 1.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9091 -70.8271 -71.9832 -0.2553 -0.3133 -0.4456

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