GENERAL INFO

Title: 000037509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25447
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: -425.025569665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3280 -0.2809 1.1577 1.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7207 -54.3381 -58.3918 -3.8090 7.4358 3.0067

JOB |

Energies

Energy Value Units
SCF Done: -425.025523054 Eh
Zero-point correction 0.196714 Eh
Thermal correction to Energy 0.208684 Eh
Thermal correction to Enthalpy 0.209628 Eh
Thermal correction to Gibbs Free Energy 0.159030 Eh
Sum of electronic and zero-point Energies -424.828809 Eh
Sum of electronic and thermal Energies -424.816839 Eh
Sum of electronic and thermal Enthalpies -424.815895 Eh
Sum of electronic and thermal Free Energies -424.866493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3421 -0.1465 1.1661 1.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5905 -53.6852 -59.2342 -2.5315 7.9431 2.5913

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