GENERAL INFO

Title: 000188963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117402
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: -1116.45036018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2293 -4.0348 -0.1292 5.1696

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9096 -144.8739 -149.7580 11.9863 -12.1566 2.5278

JOB |

Energies

Energy Value Units
SCF Done: -1116.45038776 Eh
Zero-point correction 0.450199 Eh
Thermal correction to Energy 0.472710 Eh
Thermal correction to Enthalpy 0.473654 Eh
Thermal correction to Gibbs Free Energy 0.399503 Eh
Sum of electronic and zero-point Energies -1116.000189 Eh
Sum of electronic and thermal Energies -1115.977678 Eh
Sum of electronic and thermal Enthalpies -1115.976734 Eh
Sum of electronic and thermal Free Energies -1116.050884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2352 4.0323 0.0017 5.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6453 -144.7150 -149.7183 -11.4339 12.0951 2.2062

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