GENERAL INFO

Title: 000081491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 4
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: -691.856635204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6984 -1.3755 0.1953 3.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3579 -89.8768 -85.4006 12.4098 8.4603 -4.9272

JOB |

Energies

Energy Value Units
SCF Done: -691.856658766 Eh
Zero-point correction 0.268730 Eh
Thermal correction to Energy 0.285450 Eh
Thermal correction to Enthalpy 0.286395 Eh
Thermal correction to Gibbs Free Energy 0.224242 Eh
Sum of electronic and zero-point Energies -691.587929 Eh
Sum of electronic and thermal Energies -691.571208 Eh
Sum of electronic and thermal Enthalpies -691.570264 Eh
Sum of electronic and thermal Free Energies -691.632417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6633 -1.3324 -0.5875 3.0354

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9868 -94.3169 -83.0562 -14.2312 2.7149 2.4335

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