GENERAL INFO

Title: 000059208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37842
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: -997.300238009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4017 -0.3704 1.2949 1.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2523 -128.4793 -124.8032 3.8663 -0.9153 6.9582

JOB |

Energies

Energy Value Units
SCF Done: -997.300232993 Eh
Zero-point correction 0.324127 Eh
Thermal correction to Energy 0.344364 Eh
Thermal correction to Enthalpy 0.345309 Eh
Thermal correction to Gibbs Free Energy 0.274310 Eh
Sum of electronic and zero-point Energies -996.976106 Eh
Sum of electronic and thermal Energies -996.955869 Eh
Sum of electronic and thermal Enthalpies -996.954924 Eh
Sum of electronic and thermal Free Energies -997.025923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4140 0.3786 -1.2785 1.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5033 -128.8594 -123.8968 -3.9699 0.9111 6.5423

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