GENERAL INFO

Title: 000150351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1226.03564114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1509 3.4762 1.7087 4.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1954 -146.6053 -153.7188 20.5316 -20.7168 2.4818

JOB |

Energies

Energy Value Units
SCF Done: -1226.03553264 Eh
Zero-point correction 0.383941 Eh
Thermal correction to Energy 0.410540 Eh
Thermal correction to Enthalpy 0.411484 Eh
Thermal correction to Gibbs Free Energy 0.324267 Eh
Sum of electronic and zero-point Energies -1225.651592 Eh
Sum of electronic and thermal Energies -1225.624993 Eh
Sum of electronic and thermal Enthalpies -1225.624048 Eh
Sum of electronic and thermal Free Energies -1225.711265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6481 -2.7026 -2.0768 4.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9600 -154.4436 -151.3948 -25.9607 16.2481 5.1109

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