GENERAL INFO

Title: 000179603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -652.397872233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4055 0.1253 -0.1199 7.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9743 -80.7739 -83.2390 2.7846 1.1797 -6.2174

JOB |

Energies

Energy Value Units
SCF Done: -652.397893254 Eh
Zero-point correction 0.227991 Eh
Thermal correction to Energy 0.241123 Eh
Thermal correction to Enthalpy 0.242067 Eh
Thermal correction to Gibbs Free Energy 0.189704 Eh
Sum of electronic and zero-point Energies -652.169903 Eh
Sum of electronic and thermal Energies -652.156770 Eh
Sum of electronic and thermal Enthalpies -652.155826 Eh
Sum of electronic and thermal Free Energies -652.208189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4012 -0.2720 0.1428 7.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3628 -80.7176 -83.4217 -3.3716 -1.0063 -6.1835

Report data Creative Commons License
This HTML file Creative Commons License