GENERAL INFO

Title: 000291881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O4
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: -1118.87502813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3706 -3.4090 0.9769 5.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2146 -161.3780 -152.2109 15.0460 -11.0823 1.4181

JOB |

Energies

Energy Value Units
SCF Done: -1118.87500167 Eh
Zero-point correction 0.487360 Eh
Thermal correction to Energy 0.516381 Eh
Thermal correction to Enthalpy 0.517325 Eh
Thermal correction to Gibbs Free Energy 0.420900 Eh
Sum of electronic and zero-point Energies -1118.387641 Eh
Sum of electronic and thermal Energies -1118.358621 Eh
Sum of electronic and thermal Enthalpies -1118.357676 Eh
Sum of electronic and thermal Free Energies -1118.454101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3911 -3.5124 -0.2415 5.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9853 -161.1521 -152.4086 18.9834 -4.9900 -2.0523

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