GENERAL INFO

Title: 000094935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -727.300560714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8087 -1.4040 0.8001 2.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5063 -91.1710 -90.6449 0.1506 4.1671 3.1708

JOB |

Energies

Energy Value Units
SCF Done: -727.300549205 Eh
Zero-point correction 0.216962 Eh
Thermal correction to Energy 0.231200 Eh
Thermal correction to Enthalpy 0.232145 Eh
Thermal correction to Gibbs Free Energy 0.170388 Eh
Sum of electronic and zero-point Energies -727.083587 Eh
Sum of electronic and thermal Energies -727.069349 Eh
Sum of electronic and thermal Enthalpies -727.068405 Eh
Sum of electronic and thermal Free Energies -727.130162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8255 1.0197 1.2292 2.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7542 -88.8699 -92.5106 1.6609 -4.0096 -2.6629

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