GENERAL INFO

Title: 000086591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 1
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: -385.504722417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0342 -0.9368 0.0006 7.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2401 -47.8085 -58.0123 -3.0028 0.0005 -0.0017

JOB |

Energies

Energy Value Units
SCF Done: -385.504722401 Eh
Zero-point correction 0.153299 Eh
Thermal correction to Energy 0.163525 Eh
Thermal correction to Enthalpy 0.164469 Eh
Thermal correction to Gibbs Free Energy 0.117395 Eh
Sum of electronic and zero-point Energies -385.351424 Eh
Sum of electronic and thermal Energies -385.341197 Eh
Sum of electronic and thermal Enthalpies -385.340253 Eh
Sum of electronic and thermal Free Energies -385.387328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0261 0.9958 0.0006 7.0964

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2607 -47.8603 -58.0123 -3.2904 -0.0009 0.0017

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