GENERAL INFO

Title: 000123413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91369
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: -349.878570750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1269 -3.2729 -0.1736 3.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4807 -59.7596 -49.8204 0.9711 -0.1458 -0.8965

JOB |

Energies

Energy Value Units
SCF Done: -349.878597645 Eh
Zero-point correction 0.194036 Eh
Thermal correction to Energy 0.204466 Eh
Thermal correction to Enthalpy 0.205411 Eh
Thermal correction to Gibbs Free Energy 0.158482 Eh
Sum of electronic and zero-point Energies -349.684562 Eh
Sum of electronic and thermal Energies -349.674131 Eh
Sum of electronic and thermal Enthalpies -349.673187 Eh
Sum of electronic and thermal Free Energies -349.720116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3033 -3.2661 0.0434 3.2804

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3830 -60.2520 -49.7426 -0.2565 -0.2315 -0.0470

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