GENERAL INFO

Title: 000297703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O3
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: -766.584886635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0196 -6.3554 0.4155 6.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7435 -110.7412 -100.3445 3.6914 3.6435 2.3053

JOB |

Energies

Energy Value Units
SCF Done: -766.584892108 Eh
Zero-point correction 0.244353 Eh
Thermal correction to Energy 0.260238 Eh
Thermal correction to Enthalpy 0.261182 Eh
Thermal correction to Gibbs Free Energy 0.199594 Eh
Sum of electronic and zero-point Energies -766.340539 Eh
Sum of electronic and thermal Energies -766.324655 Eh
Sum of electronic and thermal Enthalpies -766.323710 Eh
Sum of electronic and thermal Free Energies -766.385298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2348 -6.5855 1.1013 6.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1666 -111.9434 -101.6219 -0.8556 3.8644 3.2187

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