GENERAL INFO

Title: 000250525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O3
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: -728.499474429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1732 1.0291 -2.4016 2.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4289 -97.8259 -94.0724 -5.5679 2.2741 -0.8774

JOB |

Energies

Energy Value Units
SCF Done: -728.499445093 Eh
Zero-point correction 0.237314 Eh
Thermal correction to Energy 0.253253 Eh
Thermal correction to Enthalpy 0.254198 Eh
Thermal correction to Gibbs Free Energy 0.189967 Eh
Sum of electronic and zero-point Energies -728.262132 Eh
Sum of electronic and thermal Energies -728.246192 Eh
Sum of electronic and thermal Enthalpies -728.245247 Eh
Sum of electronic and thermal Free Energies -728.309478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2257 2.3898 -1.0474 2.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1544 -94.9227 -96.5151 -5.6178 -2.0264 -2.2411

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