GENERAL INFO

Title: 000241764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H32O5
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: -1270.14498065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1247 -2.7648 2.9159 5.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6615 -159.3697 -177.7990 -4.7554 -11.8755 -4.6094

JOB |

Energies

Energy Value Units
SCF Done: -1270.14492551 Eh
Zero-point correction 0.506884 Eh
Thermal correction to Energy 0.535145 Eh
Thermal correction to Enthalpy 0.536089 Eh
Thermal correction to Gibbs Free Energy 0.446369 Eh
Sum of electronic and zero-point Energies -1269.638042 Eh
Sum of electronic and thermal Energies -1269.609781 Eh
Sum of electronic and thermal Enthalpies -1269.608837 Eh
Sum of electronic and thermal Free Energies -1269.698557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1566 -3.0547 2.5594 5.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7487 -158.1993 -178.0159 -3.5322 -12.1852 -2.8207

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