GENERAL INFO

Title: 000250082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157931
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: -614.336878977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3243 2.6246 0.0048 2.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3316 -80.7292 -78.3482 -3.8185 -0.0001 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -614.336881125 Eh
Zero-point correction 0.219129 Eh
Thermal correction to Energy 0.232618 Eh
Thermal correction to Enthalpy 0.233562 Eh
Thermal correction to Gibbs Free Energy 0.179424 Eh
Sum of electronic and zero-point Energies -614.117752 Eh
Sum of electronic and thermal Energies -614.104263 Eh
Sum of electronic and thermal Enthalpies -614.103319 Eh
Sum of electronic and thermal Free Energies -614.157457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3076 -2.6330 0.0033 2.9398

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3421 -80.5263 -78.3482 3.6850 -0.0040 0.0032

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