GENERAL INFO

Title: 000232006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O2
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: -844.841042340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0009 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8226 -118.4104 -122.3365 -10.1802 -0.7532 -0.1626

JOB |

Energies

Energy Value Units
SCF Done: -844.841109449 Eh
Zero-point correction 0.283573 Eh
Thermal correction to Energy 0.300908 Eh
Thermal correction to Enthalpy 0.301852 Eh
Thermal correction to Gibbs Free Energy 0.235682 Eh
Sum of electronic and zero-point Energies -844.557536 Eh
Sum of electronic and thermal Energies -844.540201 Eh
Sum of electronic and thermal Enthalpies -844.539257 Eh
Sum of electronic and thermal Free Energies -844.605428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0003 0.0008 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5606 -118.6306 -122.3700 9.4206 0.9714 0.1503

Report data Creative Commons License
This HTML file Creative Commons License