GENERAL INFO

Title: 000186306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -918.809667353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6020 3.1185 0.0527 4.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6989 -106.3545 -126.3717 10.5628 -4.0890 -2.9869

JOB |

Energies

Energy Value Units
SCF Done: -918.809666873 Eh
Zero-point correction 0.271067 Eh
Thermal correction to Energy 0.287524 Eh
Thermal correction to Enthalpy 0.288468 Eh
Thermal correction to Gibbs Free Energy 0.227763 Eh
Sum of electronic and zero-point Energies -918.538600 Eh
Sum of electronic and thermal Energies -918.522143 Eh
Sum of electronic and thermal Enthalpies -918.521199 Eh
Sum of electronic and thermal Free Energies -918.581904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5994 3.1211 -0.0043 4.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7121 -106.3101 -126.3824 9.9755 -4.2509 -3.0469

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