GENERAL INFO

Title: 000072872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -538.008599569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1873 3.8463 -0.1739 5.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5323 -66.4949 -73.2993 -4.8139 -0.3186 -0.0479

JOB |

Energies

Energy Value Units
SCF Done: -538.008596403 Eh
Zero-point correction 0.194580 Eh
Thermal correction to Energy 0.206628 Eh
Thermal correction to Enthalpy 0.207572 Eh
Thermal correction to Gibbs Free Energy 0.156058 Eh
Sum of electronic and zero-point Energies -537.814016 Eh
Sum of electronic and thermal Energies -537.801968 Eh
Sum of electronic and thermal Enthalpies -537.801024 Eh
Sum of electronic and thermal Free Energies -537.852538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1618 -3.8776 0.0021 5.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0661 -66.9077 -73.3242 -5.3291 -0.0156 0.0063

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