GENERAL INFO

Title: 000228229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O2
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: -614.085459383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4419 -1.1634 -0.5145 1.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4568 -79.1874 -78.3530 3.0970 1.1828 1.2042

JOB |

Energies

Energy Value Units
SCF Done: -614.085457894 Eh
Zero-point correction 0.205507 Eh
Thermal correction to Energy 0.218840 Eh
Thermal correction to Enthalpy 0.219784 Eh
Thermal correction to Gibbs Free Energy 0.163017 Eh
Sum of electronic and zero-point Energies -613.879950 Eh
Sum of electronic and thermal Energies -613.866618 Eh
Sum of electronic and thermal Enthalpies -613.865674 Eh
Sum of electronic and thermal Free Energies -613.922441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4431 0.5739 1.1348 1.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4289 -78.3975 -79.1553 0.9263 3.1910 1.0247

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