GENERAL INFO

Title: 000278205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.402730054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6787 1.2460 -2.2267 5.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4868 -73.7050 -84.7206 11.1722 -1.7048 -0.2307

JOB |

Energies

Energy Value Units
SCF Done: -652.402711292 Eh
Zero-point correction 0.228379 Eh
Thermal correction to Energy 0.241853 Eh
Thermal correction to Enthalpy 0.242797 Eh
Thermal correction to Gibbs Free Energy 0.187443 Eh
Sum of electronic and zero-point Energies -652.174332 Eh
Sum of electronic and thermal Energies -652.160858 Eh
Sum of electronic and thermal Enthalpies -652.159914 Eh
Sum of electronic and thermal Free Energies -652.215268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5549 1.3189 2.4321 5.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6644 -74.2267 -85.0137 -11.6542 -2.6218 -0.0512

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