GENERAL INFO

Title: 000281964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191611
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: -614.355119998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0828 3.2361 -2.6262 4.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0936 -84.2345 -80.5883 -4.8164 -1.6326 2.6164

JOB |

Energies

Energy Value Units
SCF Done: -614.355177076 Eh
Zero-point correction 0.223199 Eh
Thermal correction to Energy 0.234831 Eh
Thermal correction to Enthalpy 0.235775 Eh
Thermal correction to Gibbs Free Energy 0.184235 Eh
Sum of electronic and zero-point Energies -614.131978 Eh
Sum of electronic and thermal Energies -614.120346 Eh
Sum of electronic and thermal Enthalpies -614.119402 Eh
Sum of electronic and thermal Free Energies -614.170942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4414 -3.7561 -1.7526 4.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8390 -83.3615 -79.3748 -6.1016 3.0633 -1.9757

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