GENERAL INFO

Title: 000030620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20739
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: -804.614654966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8826 0.5807 -0.5462 1.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3743 -92.8742 -106.5165 -1.0665 -0.7784 1.8741

JOB |

Energies

Energy Value Units
SCF Done: -804.614651706 Eh
Zero-point correction 0.250158 Eh
Thermal correction to Energy 0.266303 Eh
Thermal correction to Enthalpy 0.267248 Eh
Thermal correction to Gibbs Free Energy 0.205464 Eh
Sum of electronic and zero-point Energies -804.364494 Eh
Sum of electronic and thermal Energies -804.348348 Eh
Sum of electronic and thermal Enthalpies -804.347404 Eh
Sum of electronic and thermal Free Energies -804.409188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8545 0.5192 -0.6436 1.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2340 -92.8798 -106.6848 -1.1542 0.3184 1.0895

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