GENERAL INFO

Title: 000038492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24860
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: -997.307327606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7180 1.9332 -2.3836 3.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4784 -120.6428 -140.1883 -9.6362 2.6221 4.5844

JOB |

Energies

Energy Value Units
SCF Done: -997.307324069 Eh
Zero-point correction 0.327154 Eh
Thermal correction to Energy 0.346489 Eh
Thermal correction to Enthalpy 0.347433 Eh
Thermal correction to Gibbs Free Energy 0.280318 Eh
Sum of electronic and zero-point Energies -996.980170 Eh
Sum of electronic and thermal Energies -996.960835 Eh
Sum of electronic and thermal Enthalpies -996.959891 Eh
Sum of electronic and thermal Free Energies -997.027006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7105 -1.9306 2.3911 3.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6420 -120.1270 -140.1781 9.4021 -2.3984 4.5931

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