GENERAL INFO

Title: 000041197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -651.212159108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0567 -1.1562 0.0042 6.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2435 -79.5141 -83.3390 -3.9653 0.0158 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -651.212161334 Eh
Zero-point correction 0.204511 Eh
Thermal correction to Energy 0.217251 Eh
Thermal correction to Enthalpy 0.218195 Eh
Thermal correction to Gibbs Free Energy 0.165923 Eh
Sum of electronic and zero-point Energies -651.007651 Eh
Sum of electronic and thermal Energies -650.994910 Eh
Sum of electronic and thermal Enthalpies -650.993966 Eh
Sum of electronic and thermal Free Energies -651.046239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0517 1.1824 0.0024 6.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6235 -79.4831 -83.3390 -4.0208 -0.0107 -0.0017

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