GENERAL INFO

Title: 000231399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.390607123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8714 3.0272 0.6895 3.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9480 -90.2309 -90.9668 -8.3067 -2.1476 -1.4204

JOB |

Energies

Energy Value Units
SCF Done: -690.390591333 Eh
Zero-point correction 0.229542 Eh
Thermal correction to Energy 0.245178 Eh
Thermal correction to Enthalpy 0.246122 Eh
Thermal correction to Gibbs Free Energy 0.184618 Eh
Sum of electronic and zero-point Energies -690.161050 Eh
Sum of electronic and thermal Energies -690.145413 Eh
Sum of electronic and thermal Enthalpies -690.144469 Eh
Sum of electronic and thermal Free Energies -690.205973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0043 3.0032 0.6092 3.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3893 -90.7241 -90.7870 -6.9113 -1.8964 -1.2362

Report data Creative Commons License
This HTML file Creative Commons License