GENERAL INFO

Title: 000153294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98319
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: -918.772503181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2508 -0.2811 -1.9240 2.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8954 -103.8108 -133.2646 4.0784 13.1011 0.9865

JOB |

Energies

Energy Value Units
SCF Done: -918.772514175 Eh
Zero-point correction 0.271177 Eh
Thermal correction to Energy 0.287297 Eh
Thermal correction to Enthalpy 0.288241 Eh
Thermal correction to Gibbs Free Energy 0.227883 Eh
Sum of electronic and zero-point Energies -918.501337 Eh
Sum of electronic and thermal Energies -918.485217 Eh
Sum of electronic and thermal Enthalpies -918.484273 Eh
Sum of electronic and thermal Free Energies -918.544631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2475 -0.3580 -1.9132 2.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3576 -103.9914 -133.1982 4.5291 12.6928 -0.1781

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