GENERAL INFO

Title: 000158280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -804.628725443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4328 1.7775 1.6365 3.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8338 -95.0649 -103.9453 -2.7649 -10.1727 2.4864

JOB |

Energies

Energy Value Units
SCF Done: -804.628735611 Eh
Zero-point correction 0.252053 Eh
Thermal correction to Energy 0.267235 Eh
Thermal correction to Enthalpy 0.268179 Eh
Thermal correction to Gibbs Free Energy 0.208889 Eh
Sum of electronic and zero-point Energies -804.376682 Eh
Sum of electronic and thermal Energies -804.361500 Eh
Sum of electronic and thermal Enthalpies -804.360556 Eh
Sum of electronic and thermal Free Energies -804.419847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4647 2.0432 1.2272 3.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5323 -94.4661 -104.8146 -4.7543 -9.4695 0.5313

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