GENERAL INFO

Title: 000051388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 3
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: -997.284518589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8566 0.9993 0.2256 2.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7456 -128.7666 -139.0303 5.2300 -2.8853 -4.6106

JOB |

Energies

Energy Value Units
SCF Done: -997.284512733 Eh
Zero-point correction 0.325975 Eh
Thermal correction to Energy 0.345753 Eh
Thermal correction to Enthalpy 0.346697 Eh
Thermal correction to Gibbs Free Energy 0.278606 Eh
Sum of electronic and zero-point Energies -996.958538 Eh
Sum of electronic and thermal Energies -996.938760 Eh
Sum of electronic and thermal Enthalpies -996.937816 Eh
Sum of electronic and thermal Free Energies -997.005907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8757 -0.9712 -0.1859 2.1204

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4306 -128.8367 -138.9144 -5.2710 2.7497 -4.8035

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