GENERAL INFO

Title: 000161721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1117.64679229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2890 -2.6406 3.9143 4.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0076 -149.1955 -152.1770 -30.9371 13.6916 -4.2214

JOB |

Energies

Energy Value Units
SCF Done: -1117.64680132 Eh
Zero-point correction 0.468223 Eh
Thermal correction to Energy 0.493517 Eh
Thermal correction to Enthalpy 0.494461 Eh
Thermal correction to Gibbs Free Energy 0.413193 Eh
Sum of electronic and zero-point Energies -1117.178579 Eh
Sum of electronic and thermal Energies -1117.153284 Eh
Sum of electronic and thermal Enthalpies -1117.152340 Eh
Sum of electronic and thermal Free Energies -1117.233609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2027 -2.8446 -3.7743 4.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6320 -150.0066 -152.6037 31.8075 12.4553 3.6106

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