GENERAL INFO

Title: 000265632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O3
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: -614.315798230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8271 -1.4191 0.5503 3.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3135 -65.9033 -80.8307 -14.4925 5.1374 1.9222

JOB |

Energies

Energy Value Units
SCF Done: -614.315794850 Eh
Zero-point correction 0.221435 Eh
Thermal correction to Energy 0.235279 Eh
Thermal correction to Enthalpy 0.236223 Eh
Thermal correction to Gibbs Free Energy 0.180816 Eh
Sum of electronic and zero-point Energies -614.094360 Eh
Sum of electronic and thermal Energies -614.080516 Eh
Sum of electronic and thermal Enthalpies -614.079571 Eh
Sum of electronic and thermal Free Energies -614.134979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7334 1.5699 -0.6123 3.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2243 -67.6421 -80.9538 14.9636 -5.5424 1.6580

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