GENERAL INFO

Title: 000132994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 O 2
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: -1114.81504818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7726 1.0272 0.3618 3.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6610 -151.8175 -153.4829 -8.0413 -8.3386 -2.8747

JOB |

Energies

Energy Value Units
SCF Done: -1114.81503196 Eh
Zero-point correction 0.392308 Eh
Thermal correction to Energy 0.416588 Eh
Thermal correction to Enthalpy 0.417532 Eh
Thermal correction to Gibbs Free Energy 0.336066 Eh
Sum of electronic and zero-point Energies -1114.422724 Eh
Sum of electronic and thermal Energies -1114.398444 Eh
Sum of electronic and thermal Enthalpies -1114.397500 Eh
Sum of electronic and thermal Free Energies -1114.478966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7937 -0.8935 0.4799 3.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8161 -151.3387 -154.0604 -7.4957 8.9275 2.8798

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