GENERAL INFO

Title: 000001411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1116.49489581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1676 0.3950 1.3449 2.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9146 -136.7211 -148.7013 -14.3019 0.0096 -5.0150

JOB |

Energies

Energy Value Units
SCF Done: -1116.49489465 Eh
Zero-point correction 0.444497 Eh
Thermal correction to Energy 0.470159 Eh
Thermal correction to Enthalpy 0.471103 Eh
Thermal correction to Gibbs Free Energy 0.387668 Eh
Sum of electronic and zero-point Energies -1116.050397 Eh
Sum of electronic and thermal Energies -1116.024736 Eh
Sum of electronic and thermal Enthalpies -1116.023792 Eh
Sum of electronic and thermal Free Energies -1116.107226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1525 0.4501 1.3515 2.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9247 -137.3242 -148.5154 -14.6561 0.1270 -5.3107

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