GENERAL INFO

Title: 000222805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O4
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: -1117.65043460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8185 -1.0150 2.6475 4.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8271 -140.4174 -150.1312 -8.0537 -15.8384 3.1107

JOB |

Energies

Energy Value Units
SCF Done: -1117.65045274 Eh
Zero-point correction 0.469423 Eh
Thermal correction to Energy 0.494131 Eh
Thermal correction to Enthalpy 0.495075 Eh
Thermal correction to Gibbs Free Energy 0.416923 Eh
Sum of electronic and zero-point Energies -1117.181029 Eh
Sum of electronic and thermal Energies -1117.156322 Eh
Sum of electronic and thermal Enthalpies -1117.155378 Eh
Sum of electronic and thermal Free Energies -1117.233530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8401 1.0430 -2.6055 4.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8698 -140.4967 -150.2570 8.3749 16.4642 2.9296

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