GENERAL INFO

Title: 000277845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
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: -651.215990893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1202 0.8024 1.1133 1.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2194 -84.0427 -83.3664 16.0544 1.0261 -3.9520

JOB |

Energies

Energy Value Units
SCF Done: -651.215930263 Eh
Zero-point correction 0.207042 Eh
Thermal correction to Energy 0.219436 Eh
Thermal correction to Enthalpy 0.220380 Eh
Thermal correction to Gibbs Free Energy 0.168722 Eh
Sum of electronic and zero-point Energies -651.008888 Eh
Sum of electronic and thermal Energies -650.996495 Eh
Sum of electronic and thermal Enthalpies -650.995550 Eh
Sum of electronic and thermal Free Energies -651.047208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0547 -0.7420 1.1594 1.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1560 -84.5146 -84.0694 15.5017 -1.4102 4.6317

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