GENERAL INFO

Title: 000251051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155330
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: -652.386680140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0918 1.8988 2.8644 4.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0888 -83.7566 -82.8508 -7.0312 -8.0164 2.8367

JOB |

Energies

Energy Value Units
SCF Done: -652.386654554 Eh
Zero-point correction 0.227759 Eh
Thermal correction to Energy 0.241638 Eh
Thermal correction to Enthalpy 0.242582 Eh
Thermal correction to Gibbs Free Energy 0.187333 Eh
Sum of electronic and zero-point Energies -652.158895 Eh
Sum of electronic and thermal Energies -652.145016 Eh
Sum of electronic and thermal Enthalpies -652.144072 Eh
Sum of electronic and thermal Free Energies -652.199322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9167 2.3983 2.5998 4.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7899 -82.4252 -85.6065 -8.2510 -6.2696 1.9753

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