GENERAL INFO

Title: 000160869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 5
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: -1188.01575360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4037 -1.4547 1.6614 3.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6911 -147.3589 -152.3240 -3.3808 9.0989 -7.0424

JOB |

Energies

Energy Value Units
SCF Done: -1188.01568933 Eh
Zero-point correction 0.377471 Eh
Thermal correction to Energy 0.403422 Eh
Thermal correction to Enthalpy 0.404366 Eh
Thermal correction to Gibbs Free Energy 0.318586 Eh
Sum of electronic and zero-point Energies -1187.638218 Eh
Sum of electronic and thermal Energies -1187.612268 Eh
Sum of electronic and thermal Enthalpies -1187.611323 Eh
Sum of electronic and thermal Free Energies -1187.697103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6822 1.5951 0.9605 3.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3026 -137.7903 -158.0041 -12.8061 -0.9074 0.7481

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