GENERAL INFO

Title: 000256591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O2
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: -423.827109283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4086 1.7182 -0.0682 1.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8061 -59.3610 -55.9371 1.0902 -0.3314 0.0199

JOB |

Energies

Energy Value Units
SCF Done: -423.827107123 Eh
Zero-point correction 0.174554 Eh
Thermal correction to Energy 0.185655 Eh
Thermal correction to Enthalpy 0.186599 Eh
Thermal correction to Gibbs Free Energy 0.137964 Eh
Sum of electronic and zero-point Energies -423.652553 Eh
Sum of electronic and thermal Energies -423.641452 Eh
Sum of electronic and thermal Enthalpies -423.640508 Eh
Sum of electronic and thermal Free Energies -423.689143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3401 -1.7345 0.0048 1.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9591 -59.2310 -55.9498 1.4141 0.0083 0.0083

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