GENERAL INFO

Title: 000015718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -691.653756442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7014 2.6930 -0.3489 2.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6148 -90.1227 -92.1764 11.3826 -1.8900 -0.2770

JOB |

Energies

Energy Value Units
SCF Done: -691.653736722 Eh
Zero-point correction 0.253512 Eh
Thermal correction to Energy 0.269232 Eh
Thermal correction to Enthalpy 0.270176 Eh
Thermal correction to Gibbs Free Energy 0.209342 Eh
Sum of electronic and zero-point Energies -691.400225 Eh
Sum of electronic and thermal Energies -691.384505 Eh
Sum of electronic and thermal Enthalpies -691.383561 Eh
Sum of electronic and thermal Free Energies -691.444395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6887 2.7185 0.0146 2.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5075 -90.3323 -92.2211 -11.5089 -0.0534 -0.0522

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