GENERAL INFO

Title: 000219360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O2
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: -425.039937551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7220 -1.5312 0.9308 2.4852

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0118 -55.5263 -57.4622 2.3733 -4.2636 3.4326

JOB |

Energies

Energy Value Units
SCF Done: -425.039954528 Eh
Zero-point correction 0.198754 Eh
Thermal correction to Energy 0.210034 Eh
Thermal correction to Enthalpy 0.210978 Eh
Thermal correction to Gibbs Free Energy 0.161083 Eh
Sum of electronic and zero-point Energies -424.841200 Eh
Sum of electronic and thermal Energies -424.829921 Eh
Sum of electronic and thermal Enthalpies -424.828977 Eh
Sum of electronic and thermal Free Energies -424.878872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6288 1.2579 -1.3931 2.4851

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1502 -54.1450 -59.9360 -1.0251 4.8300 2.8374

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