GENERAL INFO

Title: 000012348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12827
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: -425.050758593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3383 1.7648 -0.0142 2.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7948 -60.5094 -54.5561 8.1550 -0.0456 0.0504

JOB |

Energies

Energy Value Units
SCF Done: -425.050760270 Eh
Zero-point correction 0.198817 Eh
Thermal correction to Energy 0.209813 Eh
Thermal correction to Enthalpy 0.210758 Eh
Thermal correction to Gibbs Free Energy 0.160795 Eh
Sum of electronic and zero-point Energies -424.851943 Eh
Sum of electronic and thermal Energies -424.840947 Eh
Sum of electronic and thermal Enthalpies -424.840003 Eh
Sum of electronic and thermal Free Energies -424.889966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3103 -1.7857 0.0029 2.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7491 -60.8112 -54.5557 -8.2208 0.0033 0.0080

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