GENERAL INFO

Title: 000018300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 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: -917.427391849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7566 -0.0575 -0.0003 1.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5297 -121.9805 -129.7141 -30.6793 -0.0011 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -917.427387468 Eh
Zero-point correction 0.235543 Eh
Thermal correction to Energy 0.250329 Eh
Thermal correction to Enthalpy 0.251273 Eh
Thermal correction to Gibbs Free Energy 0.193901 Eh
Sum of electronic and zero-point Energies -917.191844 Eh
Sum of electronic and thermal Energies -917.177058 Eh
Sum of electronic and thermal Enthalpies -917.176114 Eh
Sum of electronic and thermal Free Energies -917.233486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7558 -0.0794 -0.0002 1.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3135 -121.2167 -129.7143 -30.6824 -0.0009 -0.0003

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