GENERAL INFO

Title: 000199257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -767.945487111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6834 -0.0377 0.0414 0.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3485 -100.5828 -93.8346 6.8680 -1.9514 -3.1987

JOB |

Energies

Energy Value Units
SCF Done: -767.945486530 Eh
Zero-point correction 0.280488 Eh
Thermal correction to Energy 0.298087 Eh
Thermal correction to Enthalpy 0.299031 Eh
Thermal correction to Gibbs Free Energy 0.234705 Eh
Sum of electronic and zero-point Energies -767.664998 Eh
Sum of electronic and thermal Energies -767.647400 Eh
Sum of electronic and thermal Enthalpies -767.646456 Eh
Sum of electronic and thermal Free Energies -767.710781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6832 -0.0379 -0.0451 0.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1119 -100.4134 -94.0121 -6.9489 -1.7030 3.3067

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