GENERAL INFO

Title: 000231931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O
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: -349.855163667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2065 0.2334 1.7240 1.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4853 -48.4684 -53.9400 1.6586 -0.0498 0.5712

JOB |

Energies

Energy Value Units
SCF Done: -349.855047537 Eh
Zero-point correction 0.194540 Eh
Thermal correction to Energy 0.204346 Eh
Thermal correction to Enthalpy 0.205290 Eh
Thermal correction to Gibbs Free Energy 0.160470 Eh
Sum of electronic and zero-point Energies -349.660507 Eh
Sum of electronic and thermal Energies -349.650702 Eh
Sum of electronic and thermal Enthalpies -349.649757 Eh
Sum of electronic and thermal Free Energies -349.694578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1952 0.1310 -1.7363 1.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3041 -48.7082 -53.8108 -1.7423 0.2143 -0.8753

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