GENERAL INFO

Title: 000143365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77999
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: -349.866830441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9581 0.2583 -0.0294 0.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4076 -51.8965 -52.8240 -0.7814 -0.1141 -0.2964

JOB |

Energies

Energy Value Units
SCF Done: -349.866831401 Eh
Zero-point correction 0.194106 Eh
Thermal correction to Energy 0.204548 Eh
Thermal correction to Enthalpy 0.205492 Eh
Thermal correction to Gibbs Free Energy 0.158594 Eh
Sum of electronic and zero-point Energies -349.672726 Eh
Sum of electronic and thermal Energies -349.662284 Eh
Sum of electronic and thermal Enthalpies -349.661340 Eh
Sum of electronic and thermal Free Energies -349.708237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9661 0.2260 0.0056 0.9922

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3797 -51.8195 -52.9230 0.5422 0.0220 -0.0101

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