GENERAL INFO

Title: 000289715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.384458981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6802 -1.0709 -0.0019 2.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0603 -73.8442 -84.8162 3.4228 -0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -652.384454338 Eh
Zero-point correction 0.225937 Eh
Thermal correction to Energy 0.240708 Eh
Thermal correction to Enthalpy 0.241653 Eh
Thermal correction to Gibbs Free Energy 0.183965 Eh
Sum of electronic and zero-point Energies -652.158518 Eh
Sum of electronic and thermal Energies -652.143746 Eh
Sum of electronic and thermal Enthalpies -652.142802 Eh
Sum of electronic and thermal Free Energies -652.200489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6496 -1.1446 0.0002 2.8862

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7758 -74.0182 -84.8162 3.5197 -0.0003 0.0017

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