GENERAL INFO

Title: 000065529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 3
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: -966.410143735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5456 -1.9421 2.4338 3.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5669 -124.9354 -146.8262 1.2225 4.9400 1.1795

JOB |

Energies

Energy Value Units
SCF Done: -966.410190486 Eh
Zero-point correction 0.456649 Eh
Thermal correction to Energy 0.477567 Eh
Thermal correction to Enthalpy 0.478511 Eh
Thermal correction to Gibbs Free Energy 0.409797 Eh
Sum of electronic and zero-point Energies -965.953542 Eh
Sum of electronic and thermal Energies -965.932624 Eh
Sum of electronic and thermal Enthalpies -965.931679 Eh
Sum of electronic and thermal Free Energies -966.000394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5102 2.1025 -2.3201 3.4762

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5865 -125.1210 -146.7481 -0.7994 -5.1148 2.5990

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