GENERAL INFO

Title: 000007770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4114
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: -425.051442196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8136 1.7098 0.0059 1.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9528 -61.9027 -54.4973 -2.3685 -0.0216 -0.0117

JOB |

Energies

Energy Value Units
SCF Done: -425.051438779 Eh
Zero-point correction 0.199005 Eh
Thermal correction to Energy 0.210789 Eh
Thermal correction to Enthalpy 0.211734 Eh
Thermal correction to Gibbs Free Energy 0.158344 Eh
Sum of electronic and zero-point Energies -424.852434 Eh
Sum of electronic and thermal Energies -424.840649 Eh
Sum of electronic and thermal Enthalpies -424.839705 Eh
Sum of electronic and thermal Free Energies -424.893095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7952 -1.7185 -0.0010 1.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9323 -62.0191 -54.4973 2.2644 0.0110 0.0114

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