GENERAL INFO

Title: 000143503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 3
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: -614.313986020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -6.6527 -0.1830 6.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6001 -86.5924 -77.0764 0.0086 -0.0502 1.7931

JOB |

Energies

Energy Value Units
SCF Done: -614.314021008 Eh
Zero-point correction 0.217734 Eh
Thermal correction to Energy 0.232224 Eh
Thermal correction to Enthalpy 0.233168 Eh
Thermal correction to Gibbs Free Energy 0.176904 Eh
Sum of electronic and zero-point Energies -614.096287 Eh
Sum of electronic and thermal Energies -614.081797 Eh
Sum of electronic and thermal Enthalpies -614.080853 Eh
Sum of electronic and thermal Free Energies -614.137117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -6.5512 1.1712 6.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6008 -88.3129 -76.8332 -0.0158 -0.0410 0.0202

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