GENERAL INFO

Title: 000200150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 O 3
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: -1189.99845081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8032 0.1135 -0.0238 2.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8950 -153.8014 -166.4821 24.1385 -2.0913 -0.4616

JOB |

Energies

Energy Value Units
SCF Done: -1189.99841468 Eh
Zero-point correction 0.400096 Eh
Thermal correction to Energy 0.423350 Eh
Thermal correction to Enthalpy 0.424294 Eh
Thermal correction to Gibbs Free Energy 0.346148 Eh
Sum of electronic and zero-point Energies -1189.598319 Eh
Sum of electronic and thermal Energies -1189.575065 Eh
Sum of electronic and thermal Enthalpies -1189.574121 Eh
Sum of electronic and thermal Free Energies -1189.652266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8005 -0.1543 0.0159 2.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9494 -153.0984 -166.4927 -24.2627 0.5569 0.2990

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