GENERAL INFO

Title: 000124813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1077.18613084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3696 -0.0032 -0.0083 0.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5664 -158.6512 -138.4121 0.0231 -0.0155 8.4680

JOB |

Energies

Energy Value Units
SCF Done: -1077.18617346 Eh
Zero-point correction 0.413310 Eh
Thermal correction to Energy 0.439579 Eh
Thermal correction to Enthalpy 0.440523 Eh
Thermal correction to Gibbs Free Energy 0.352004 Eh
Sum of electronic and zero-point Energies -1076.772864 Eh
Sum of electronic and thermal Energies -1076.746594 Eh
Sum of electronic and thermal Enthalpies -1076.745650 Eh
Sum of electronic and thermal Free Energies -1076.834169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3703 -0.0025 0.0086 0.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4788 -159.8033 -137.2602 -0.0285 -0.0214 -6.8611

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