GENERAL INFO

Title: 000051976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34192
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: -804.625656676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0745 6.5367 -0.0056 7.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6658 -97.5810 -107.2432 -9.4891 0.1005 0.0296

JOB |

Energies

Energy Value Units
SCF Done: -804.625651622 Eh
Zero-point correction 0.248147 Eh
Thermal correction to Energy 0.264414 Eh
Thermal correction to Enthalpy 0.265358 Eh
Thermal correction to Gibbs Free Energy 0.202805 Eh
Sum of electronic and zero-point Energies -804.377504 Eh
Sum of electronic and thermal Energies -804.361237 Eh
Sum of electronic and thermal Enthalpies -804.360293 Eh
Sum of electronic and thermal Free Energies -804.422847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0525 -6.5503 0.0119 7.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4691 -98.2456 -107.2432 8.6017 -0.1076 0.0249

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