GENERAL INFO

Title: 000237620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30O5
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: -1154.73813487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9224 1.4294 1.8113 3.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5225 -141.6516 -158.7053 5.5620 -0.3051 -7.0005

JOB |

Energies

Energy Value Units
SCF Done: -1154.73799555 Eh
Zero-point correction 0.467712 Eh
Thermal correction to Energy 0.492677 Eh
Thermal correction to Enthalpy 0.493621 Eh
Thermal correction to Gibbs Free Energy 0.413636 Eh
Sum of electronic and zero-point Energies -1154.270283 Eh
Sum of electronic and thermal Energies -1154.245319 Eh
Sum of electronic and thermal Enthalpies -1154.244374 Eh
Sum of electronic and thermal Free Energies -1154.324360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9405 -1.4955 1.7376 3.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2062 -143.2980 -157.5310 6.1009 1.0974 8.0858

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