GENERAL INFO

Title: 000163524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -1072.20426174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9189 0.9839 1.8125 2.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1233 -128.4225 -156.9618 4.5022 13.2049 -7.2768

JOB |

Energies

Energy Value Units
SCF Done: -1072.20425796 Eh
Zero-point correction 0.317155 Eh
Thermal correction to Energy 0.336043 Eh
Thermal correction to Enthalpy 0.336987 Eh
Thermal correction to Gibbs Free Energy 0.270377 Eh
Sum of electronic and zero-point Energies -1071.887103 Eh
Sum of electronic and thermal Energies -1071.868215 Eh
Sum of electronic and thermal Enthalpies -1071.867271 Eh
Sum of electronic and thermal Free Energies -1071.933881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9156 0.9885 -1.8116 2.2577

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7008 -128.4197 -156.9562 -4.3404 12.7193 7.3251

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