GENERAL INFO

Title: 000070055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -842.434227152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0012 -0.4386 0.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9831 -121.1393 -115.7271 -10.0475 -0.0084 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -842.434228471 Eh
Zero-point correction 0.241955 Eh
Thermal correction to Energy 0.257762 Eh
Thermal correction to Enthalpy 0.258707 Eh
Thermal correction to Gibbs Free Energy 0.197370 Eh
Sum of electronic and zero-point Energies -842.192273 Eh
Sum of electronic and thermal Energies -842.176466 Eh
Sum of electronic and thermal Enthalpies -842.175522 Eh
Sum of electronic and thermal Free Energies -842.236859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0013 0.4386 0.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0482 -121.0741 -115.7304 10.1640 -0.0042 0.0063

Report data Creative Commons License
This HTML file Creative Commons License