GENERAL INFO

Title: 000084917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -576.080161961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1862 2.8121 -1.8975 3.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6614 -77.5819 -77.6512 -4.0919 5.0213 -3.2099

JOB |

Energies

Energy Value Units
SCF Done: -576.080162585 Eh
Zero-point correction 0.199616 Eh
Thermal correction to Energy 0.211674 Eh
Thermal correction to Enthalpy 0.212619 Eh
Thermal correction to Gibbs Free Energy 0.159809 Eh
Sum of electronic and zero-point Energies -575.880547 Eh
Sum of electronic and thermal Energies -575.868488 Eh
Sum of electronic and thermal Enthalpies -575.867544 Eh
Sum of electronic and thermal Free Energies -575.920353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0708 -3.4305 -0.0480 3.5941

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7924 -74.7691 -80.7361 -5.3388 -1.0121 1.2578

Report data Creative Commons License
This HTML file Creative Commons License