GENERAL INFO

Title: 000070184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 O 4
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: -1186.59097842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0113 -2.9109 0.5825 5.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9690 -130.3380 -159.1998 -24.8297 1.5081 -7.8837

JOB |

Energies

Energy Value Units
SCF Done: -1186.59099655 Eh
Zero-point correction 0.346196 Eh
Thermal correction to Energy 0.368844 Eh
Thermal correction to Enthalpy 0.369789 Eh
Thermal correction to Gibbs Free Energy 0.290236 Eh
Sum of electronic and zero-point Energies -1186.244800 Eh
Sum of electronic and thermal Energies -1186.222152 Eh
Sum of electronic and thermal Enthalpies -1186.221208 Eh
Sum of electronic and thermal Free Energies -1186.300761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0848 -2.8312 0.2309 5.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3262 -127.4984 -160.6118 -23.2643 -2.0002 -4.4941

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