GENERAL INFO

Title: 000037456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 1
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: -843.349692896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7337 -2.6814 0.1058 3.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5460 -110.6820 -125.5000 12.9446 -0.6138 0.8205

JOB |

Energies

Energy Value Units
SCF Done: -843.349697156 Eh
Zero-point correction 0.252227 Eh
Thermal correction to Energy 0.266224 Eh
Thermal correction to Enthalpy 0.267168 Eh
Thermal correction to Gibbs Free Energy 0.212175 Eh
Sum of electronic and zero-point Energies -843.097470 Eh
Sum of electronic and thermal Energies -843.083474 Eh
Sum of electronic and thermal Enthalpies -843.082529 Eh
Sum of electronic and thermal Free Energies -843.137522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7548 2.6671 -0.1191 3.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5671 -110.3382 -125.5088 -12.7644 0.5361 0.8721

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