GENERAL INFO

Title: 000094166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1041.32561892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9346 2.0927 -1.4118 4.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1108 -142.8530 -142.1537 4.2454 22.9414 4.4430

JOB |

Energies

Energy Value Units
SCF Done: -1041.32561368 Eh
Zero-point correction 0.443157 Eh
Thermal correction to Energy 0.465977 Eh
Thermal correction to Enthalpy 0.466921 Eh
Thermal correction to Gibbs Free Energy 0.392645 Eh
Sum of electronic and zero-point Energies -1040.882457 Eh
Sum of electronic and thermal Energies -1040.859637 Eh
Sum of electronic and thermal Enthalpies -1040.858693 Eh
Sum of electronic and thermal Free Energies -1040.932968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9486 2.0656 -1.4130 4.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.3201 -142.6574 -142.5169 4.5210 23.2480 4.4082

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