GENERAL INFO

Title: 000232009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O2
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: -922.137072984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 0.7752 -0.0050 0.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5172 -115.7576 -130.7937 0.0033 0.0240 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -922.137161387 Eh
Zero-point correction 0.321541 Eh
Thermal correction to Energy 0.340198 Eh
Thermal correction to Enthalpy 0.341142 Eh
Thermal correction to Gibbs Free Energy 0.272802 Eh
Sum of electronic and zero-point Energies -921.815621 Eh
Sum of electronic and thermal Energies -921.796964 Eh
Sum of electronic and thermal Enthalpies -921.796019 Eh
Sum of electronic and thermal Free Energies -921.864359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0102 -0.7735 -0.0034 0.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0533 -115.6736 -130.2591 0.0044 -2.9877 0.0032

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