GENERAL INFO

Title: 000142381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76439
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: -349.851997672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7951 -0.1333 -1.3580 2.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9765 -53.2419 -49.7424 0.1359 3.2273 0.2691

JOB |

Energies

Energy Value Units
SCF Done: -349.851989830 Eh
Zero-point correction 0.193731 Eh
Thermal correction to Energy 0.204424 Eh
Thermal correction to Enthalpy 0.205368 Eh
Thermal correction to Gibbs Free Energy 0.156678 Eh
Sum of electronic and zero-point Energies -349.658259 Eh
Sum of electronic and thermal Energies -349.647566 Eh
Sum of electronic and thermal Enthalpies -349.646621 Eh
Sum of electronic and thermal Free Energies -349.695312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8109 -0.0143 -1.3431 2.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3272 -53.2653 -49.7701 -0.0117 3.3873 0.0154

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