GENERAL INFO

Title: 000127009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 4
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: -1076.01669873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7153 -4.8347 -1.5539 5.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0640 -157.3493 -142.4160 18.4267 -10.3572 1.4821

JOB |

Energies

Energy Value Units
SCF Done: -1076.01666252 Eh
Zero-point correction 0.396073 Eh
Thermal correction to Energy 0.418883 Eh
Thermal correction to Enthalpy 0.419827 Eh
Thermal correction to Gibbs Free Energy 0.343951 Eh
Sum of electronic and zero-point Energies -1075.620590 Eh
Sum of electronic and thermal Energies -1075.597780 Eh
Sum of electronic and thermal Enthalpies -1075.596836 Eh
Sum of electronic and thermal Free Energies -1075.672712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6542 -4.8998 1.4099 5.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6290 -156.7332 -142.5302 -19.6530 -10.5486 -1.8412

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