GENERAL INFO

Title: 000044107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -882.900553850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5538 -1.1624 -2.6212 2.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4995 -109.9527 -130.6900 -4.2823 -13.5105 -4.1102

JOB |

Energies

Energy Value Units
SCF Done: -882.900553307 Eh
Zero-point correction 0.294225 Eh
Thermal correction to Energy 0.311255 Eh
Thermal correction to Enthalpy 0.312199 Eh
Thermal correction to Gibbs Free Energy 0.250175 Eh
Sum of electronic and zero-point Energies -882.606328 Eh
Sum of electronic and thermal Energies -882.589299 Eh
Sum of electronic and thermal Enthalpies -882.588354 Eh
Sum of electronic and thermal Free Energies -882.650378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5302 1.1318 -2.6396 2.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8461 -109.8189 -130.5682 -4.0660 13.4231 3.7125

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