GENERAL INFO

Title: 000031246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -349.893637268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.8965 -0.0425 2.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0358 -55.6976 -49.5031 0.0000 -0.0016 -0.0962

JOB |

Energies

Energy Value Units
SCF Done: -349.893639212 Eh
Zero-point correction 0.194050 Eh
Thermal correction to Energy 0.204758 Eh
Thermal correction to Enthalpy 0.205702 Eh
Thermal correction to Gibbs Free Energy 0.156615 Eh
Sum of electronic and zero-point Energies -349.699589 Eh
Sum of electronic and thermal Energies -349.688881 Eh
Sum of electronic and thermal Enthalpies -349.687937 Eh
Sum of electronic and thermal Free Energies -349.737024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.8968 0.0008 2.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0358 -55.8780 -49.5016 0.0000 -0.0020 -0.0122

Report data Creative Commons License
This HTML file Creative Commons License