GENERAL INFO

Title: 000101536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -500.194206469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2013 -1.1213 1.2857 3.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9213 -61.2181 -63.4396 1.7674 -1.4905 1.5794

JOB |

Energies

Energy Value Units
SCF Done: -500.194163523 Eh
Zero-point correction 0.201832 Eh
Thermal correction to Energy 0.214685 Eh
Thermal correction to Enthalpy 0.215629 Eh
Thermal correction to Gibbs Free Energy 0.161747 Eh
Sum of electronic and zero-point Energies -499.992331 Eh
Sum of electronic and thermal Energies -499.979478 Eh
Sum of electronic and thermal Enthalpies -499.978534 Eh
Sum of electronic and thermal Free Energies -500.032417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2218 0.8744 -1.4192 3.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0533 -60.7920 -63.8626 -1.6329 1.7751 1.3564

Report data Creative Commons License
This HTML file Creative Commons License