GENERAL INFO

Title: 000145473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79312
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: -1186.58822923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1431 -1.3590 -6.2908 6.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1580 -131.0855 -166.4283 -10.8104 10.3111 -1.0993

JOB |

Energies

Energy Value Units
SCF Done: -1186.58819435 Eh
Zero-point correction 0.344102 Eh
Thermal correction to Energy 0.367935 Eh
Thermal correction to Enthalpy 0.368879 Eh
Thermal correction to Gibbs Free Energy 0.286832 Eh
Sum of electronic and zero-point Energies -1186.244092 Eh
Sum of electronic and thermal Energies -1186.220259 Eh
Sum of electronic and thermal Enthalpies -1186.219315 Eh
Sum of electronic and thermal Free Energies -1186.301362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5828 -0.8320 -6.2169 6.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8764 -135.9329 -165.9026 -6.4060 11.7921 1.6257

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