GENERAL INFO

Title: 000126159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65630
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: -1041.30795521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7212 0.3344 -1.2028 4.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5459 -131.1529 -144.7533 -3.4435 26.3748 0.8743

JOB |

Energies

Energy Value Units
SCF Done: -1041.30795569 Eh
Zero-point correction 0.442351 Eh
Thermal correction to Energy 0.465456 Eh
Thermal correction to Enthalpy 0.466400 Eh
Thermal correction to Gibbs Free Energy 0.391861 Eh
Sum of electronic and zero-point Energies -1040.865604 Eh
Sum of electronic and thermal Energies -1040.842500 Eh
Sum of electronic and thermal Enthalpies -1040.841556 Eh
Sum of electronic and thermal Free Energies -1040.916095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7170 0.3937 1.2021 4.8837

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5304 -131.2527 -144.7862 4.5411 26.5106 -1.3599

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