GENERAL INFO

Title: 000106709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -803.397157225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6513 0.0001 -1.0065 1.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0137 -115.1386 -107.5807 0.0010 2.9376 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -803.397211207 Eh
Zero-point correction 0.231640 Eh
Thermal correction to Energy 0.244788 Eh
Thermal correction to Enthalpy 0.245732 Eh
Thermal correction to Gibbs Free Energy 0.192322 Eh
Sum of electronic and zero-point Energies -803.165572 Eh
Sum of electronic and thermal Energies -803.152423 Eh
Sum of electronic and thermal Enthalpies -803.151479 Eh
Sum of electronic and thermal Free Energies -803.204889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5844 -0.0001 -1.0464 1.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7024 -115.1377 -108.1839 0.0002 -1.0418 -0.0007

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