GENERAL INFO

Title: 000227236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O4
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: -1078.43426352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1104 -2.7624 -1.4915 4.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9619 -145.4670 -144.8984 -17.1486 -4.0837 -6.3155

JOB |

Energies

Energy Value Units
SCF Done: -1078.43426247 Eh
Zero-point correction 0.444070 Eh
Thermal correction to Energy 0.466516 Eh
Thermal correction to Enthalpy 0.467460 Eh
Thermal correction to Gibbs Free Energy 0.392717 Eh
Sum of electronic and zero-point Energies -1077.990193 Eh
Sum of electronic and thermal Energies -1077.967746 Eh
Sum of electronic and thermal Enthalpies -1077.966802 Eh
Sum of electronic and thermal Free Energies -1078.041546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1364 2.7697 1.4222 4.4194

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7475 -145.6793 -144.6180 17.3622 3.7728 -6.2635

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