GENERAL INFO

Title: 000293040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.663876646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8978 1.3747 -0.9104 2.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4258 -105.8166 -108.9311 0.0730 -1.4195 -1.8571

JOB |

Energies

Energy Value Units
SCF Done: -804.663847529 Eh
Zero-point correction 0.250956 Eh
Thermal correction to Energy 0.267080 Eh
Thermal correction to Enthalpy 0.268024 Eh
Thermal correction to Gibbs Free Energy 0.205197 Eh
Sum of electronic and zero-point Energies -804.412892 Eh
Sum of electronic and thermal Energies -804.396767 Eh
Sum of electronic and thermal Enthalpies -804.395823 Eh
Sum of electronic and thermal Free Energies -804.458650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9220 1.2248 1.0603 2.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7572 -106.2505 -108.3755 0.1378 -1.4411 2.2494

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