GENERAL INFO

Title: 000142958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -422.589101122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9316 -1.2855 -0.0046 1.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1789 -56.8410 -52.6385 0.6550 0.0198 -0.0487

JOB |

Energies

Energy Value Units
SCF Done: -422.589100283 Eh
Zero-point correction 0.151989 Eh
Thermal correction to Energy 0.162543 Eh
Thermal correction to Enthalpy 0.163487 Eh
Thermal correction to Gibbs Free Energy 0.114012 Eh
Sum of electronic and zero-point Energies -422.437112 Eh
Sum of electronic and thermal Energies -422.426558 Eh
Sum of electronic and thermal Enthalpies -422.425613 Eh
Sum of electronic and thermal Free Energies -422.475089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9430 -1.2771 0.0054 1.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4327 -56.7474 -52.6385 -0.9731 0.0242 0.0555

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