GENERAL INFO

Title: 000090591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -615.316468028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1806 -1.2584 0.1657 1.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8739 -80.6071 -86.7577 2.0612 0.6763 -0.3513

JOB |

Energies

Energy Value Units
SCF Done: -615.316450205 Eh
Zero-point correction 0.225854 Eh
Thermal correction to Energy 0.239954 Eh
Thermal correction to Enthalpy 0.240898 Eh
Thermal correction to Gibbs Free Energy 0.183023 Eh
Sum of electronic and zero-point Energies -615.090596 Eh
Sum of electronic and thermal Energies -615.076496 Eh
Sum of electronic and thermal Enthalpies -615.075552 Eh
Sum of electronic and thermal Free Energies -615.133427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1520 -1.2935 0.0700 1.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1541 -80.3004 -86.7713 2.5032 0.2696 0.0055

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