GENERAL INFO

Title: 000190625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O5
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: -1193.95923627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0977 -0.4472 -2.7883 2.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8130 -132.9556 -162.3719 6.6165 1.6184 -0.9567

JOB |

Energies

Energy Value Units
SCF Done: -1193.95915546 Eh
Zero-point correction 0.489828 Eh
Thermal correction to Energy 0.519159 Eh
Thermal correction to Enthalpy 0.520104 Eh
Thermal correction to Gibbs Free Energy 0.426585 Eh
Sum of electronic and zero-point Energies -1193.469328 Eh
Sum of electronic and thermal Energies -1193.439996 Eh
Sum of electronic and thermal Enthalpies -1193.439052 Eh
Sum of electronic and thermal Free Energies -1193.532570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6188 0.3168 -2.7385 2.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3156 -135.9986 -161.5414 -10.0800 -2.8618 0.0304

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