GENERAL INFO

Title: 000030020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 2
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: -425.057846764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1998 -0.6966 -1.3445 1.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1452 -51.2713 -61.9185 -0.3661 0.8419 -2.3224

JOB |

Energies

Energy Value Units
SCF Done: -425.057851488 Eh
Zero-point correction 0.199408 Eh
Thermal correction to Energy 0.210824 Eh
Thermal correction to Enthalpy 0.211768 Eh
Thermal correction to Gibbs Free Energy 0.161274 Eh
Sum of electronic and zero-point Energies -424.858443 Eh
Sum of electronic and thermal Energies -424.847028 Eh
Sum of electronic and thermal Enthalpies -424.846083 Eh
Sum of electronic and thermal Free Energies -424.896578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1914 -0.6604 -1.3638 1.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1339 -51.1720 -62.0760 -0.4106 0.8063 -2.0530

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