GENERAL INFO

Title: 000269019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O4
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: -1076.02043996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2608 7.8058 1.2742 8.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1270 -157.0443 -142.2094 -19.8126 -9.8045 -3.3019

JOB |

Energies

Energy Value Units
SCF Done: -1076.02029007 Eh
Zero-point correction 0.396583 Eh
Thermal correction to Energy 0.419523 Eh
Thermal correction to Enthalpy 0.420467 Eh
Thermal correction to Gibbs Free Energy 0.342135 Eh
Sum of electronic and zero-point Energies -1075.623707 Eh
Sum of electronic and thermal Energies -1075.600767 Eh
Sum of electronic and thermal Enthalpies -1075.599823 Eh
Sum of electronic and thermal Free Energies -1075.678155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2461 -7.8508 -0.9762 8.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9416 -157.8656 -141.6101 -22.8277 3.7924 -1.4301

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