GENERAL INFO

Title: 000056227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -423.804869925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3486 -2.2363 -1.4449 6.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6074 -53.1206 -54.8648 -2.8986 -3.1908 1.5818

JOB |

Energies

Energy Value Units
SCF Done: -423.804863702 Eh
Zero-point correction 0.175332 Eh
Thermal correction to Energy 0.186397 Eh
Thermal correction to Enthalpy 0.187341 Eh
Thermal correction to Gibbs Free Energy 0.137746 Eh
Sum of electronic and zero-point Energies -423.629531 Eh
Sum of electronic and thermal Energies -423.618466 Eh
Sum of electronic and thermal Enthalpies -423.617522 Eh
Sum of electronic and thermal Free Energies -423.667118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4138 -2.2299 1.1322 6.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6234 -53.1219 -54.6225 3.1641 -2.0957 -1.7289

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