GENERAL INFO

Title: 000145876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108369
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: -1117.58914412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2104 1.4914 -1.4029 2.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5852 -153.8796 -156.5874 8.6825 -9.1053 14.4608

JOB |

Energies

Energy Value Units
SCF Done: -1117.58899184 Eh
Zero-point correction 0.469497 Eh
Thermal correction to Energy 0.492753 Eh
Thermal correction to Enthalpy 0.493697 Eh
Thermal correction to Gibbs Free Energy 0.417880 Eh
Sum of electronic and zero-point Energies -1117.119495 Eh
Sum of electronic and thermal Energies -1117.096239 Eh
Sum of electronic and thermal Enthalpies -1117.095295 Eh
Sum of electronic and thermal Free Energies -1117.171111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2264 -0.7167 1.9081 2.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2503 -142.6509 -168.0566 -3.1059 12.2650 7.2975

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