GENERAL INFO

Title: 000051795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34304
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: -1189.97096262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7839 -2.0085 -3.3122 5.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2930 -166.9880 -156.7354 0.5121 2.7589 -4.3201

JOB |

Energies

Energy Value Units
SCF Done: -1189.97091504 Eh
Zero-point correction 0.395359 Eh
Thermal correction to Energy 0.421160 Eh
Thermal correction to Enthalpy 0.422105 Eh
Thermal correction to Gibbs Free Energy 0.337748 Eh
Sum of electronic and zero-point Energies -1189.575556 Eh
Sum of electronic and thermal Energies -1189.549755 Eh
Sum of electronic and thermal Enthalpies -1189.548810 Eh
Sum of electronic and thermal Free Energies -1189.633168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5878 2.8691 -2.8659 5.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4297 -168.0592 -155.2322 2.6113 -2.6102 1.6986

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