GENERAL INFO

Title: 000278341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O4
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: -728.725580503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6453 0.6407 0.5016 1.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8686 -72.2637 -94.0656 -3.7044 7.0293 -1.1099

JOB |

Energies

Energy Value Units
SCF Done: -728.725519097 Eh
Zero-point correction 0.248086 Eh
Thermal correction to Energy 0.266303 Eh
Thermal correction to Enthalpy 0.267247 Eh
Thermal correction to Gibbs Free Energy 0.199140 Eh
Sum of electronic and zero-point Energies -728.477433 Eh
Sum of electronic and thermal Energies -728.459216 Eh
Sum of electronic and thermal Enthalpies -728.458272 Eh
Sum of electronic and thermal Free Energies -728.526379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5557 0.6788 -0.5547 1.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1691 -75.2308 -94.4601 7.1582 5.2112 -4.2883

Report data Creative Commons License
This HTML file Creative Commons License