GENERAL INFO

Title: 000029846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21170
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: -425.056377144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0197 -1.0398 -1.5024 1.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1672 -53.3189 -60.5000 0.0996 0.0797 -4.9790

JOB |

Energies

Energy Value Units
SCF Done: -425.056348975 Eh
Zero-point correction 0.198841 Eh
Thermal correction to Energy 0.210207 Eh
Thermal correction to Enthalpy 0.211151 Eh
Thermal correction to Gibbs Free Energy 0.161950 Eh
Sum of electronic and zero-point Energies -424.857508 Eh
Sum of electronic and thermal Energies -424.846142 Eh
Sum of electronic and thermal Enthalpies -424.845198 Eh
Sum of electronic and thermal Free Energies -424.894399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0077 -0.9479 -1.5619 1.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1666 -52.8270 -61.0308 0.0421 0.0452 -4.5664

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