GENERAL INFO

Title: 000062477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44289
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: -424.986177769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0750 0.4486 2.0528 2.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3713 -54.5194 -55.0302 -3.4488 -0.1910 1.3270

JOB |

Energies

Energy Value Units
SCF Done: -424.986169871 Eh
Zero-point correction 0.197404 Eh
Thermal correction to Energy 0.209187 Eh
Thermal correction to Enthalpy 0.210131 Eh
Thermal correction to Gibbs Free Energy 0.158719 Eh
Sum of electronic and zero-point Energies -424.788766 Eh
Sum of electronic and thermal Energies -424.776983 Eh
Sum of electronic and thermal Enthalpies -424.776038 Eh
Sum of electronic and thermal Free Energies -424.827451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0702 -0.5377 2.0338 2.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2059 -54.6362 -55.0100 -3.4334 0.0920 -1.2590

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