GENERAL INFO

Title: 000039176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26443
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: -349.850369970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1179 -1.0545 -0.8727 2.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5844 -49.2803 -49.8932 -2.6241 -2.7873 -0.7230

JOB |

Energies

Energy Value Units
SCF Done: -349.850361054 Eh
Zero-point correction 0.194436 Eh
Thermal correction to Energy 0.204361 Eh
Thermal correction to Enthalpy 0.205305 Eh
Thermal correction to Gibbs Free Energy 0.160250 Eh
Sum of electronic and zero-point Energies -349.655925 Eh
Sum of electronic and thermal Energies -349.646000 Eh
Sum of electronic and thermal Enthalpies -349.645056 Eh
Sum of electronic and thermal Free Energies -349.690111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0926 -1.0408 0.9469 2.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5909 -49.2314 -50.1583 2.5813 -3.1240 0.8242

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