GENERAL INFO

Title: 000283904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177917
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: -728.508584619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4394 0.6595 2.5939 3.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1895 -91.1507 -98.5267 7.3564 2.9786 4.0526

JOB |

Energies

Energy Value Units
SCF Done: -728.508555264 Eh
Zero-point correction 0.239263 Eh
Thermal correction to Energy 0.254184 Eh
Thermal correction to Enthalpy 0.255128 Eh
Thermal correction to Gibbs Free Energy 0.195100 Eh
Sum of electronic and zero-point Energies -728.269292 Eh
Sum of electronic and thermal Energies -728.254371 Eh
Sum of electronic and thermal Enthalpies -728.253427 Eh
Sum of electronic and thermal Free Energies -728.313455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3799 -2.6025 -0.7467 3.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2295 -92.6661 -98.7679 -6.2015 0.4685 -3.5278

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