GENERAL INFO

Title: 000032274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -616.735634552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3544 0.6415 1.2563 1.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7494 -81.2575 -81.1749 7.6406 -3.9626 7.5107

JOB |

Energies

Energy Value Units
SCF Done: -616.735606895 Eh
Zero-point correction 0.262128 Eh
Thermal correction to Energy 0.277678 Eh
Thermal correction to Enthalpy 0.278623 Eh
Thermal correction to Gibbs Free Energy 0.221223 Eh
Sum of electronic and zero-point Energies -616.473479 Eh
Sum of electronic and thermal Energies -616.457929 Eh
Sum of electronic and thermal Enthalpies -616.456984 Eh
Sum of electronic and thermal Free Energies -616.514384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3038 -0.5511 1.3112 1.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9037 -83.4087 -79.7574 7.7608 2.9041 -7.5392

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