GENERAL INFO

Title: 000297250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189099
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: -652.422666349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0586 -0.3836 -0.2975 0.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2565 -86.3833 -80.2057 3.0241 -2.3827 9.2729

JOB |

Energies

Energy Value Units
SCF Done: -652.422662015 Eh
Zero-point correction 0.227289 Eh
Thermal correction to Energy 0.241053 Eh
Thermal correction to Enthalpy 0.241997 Eh
Thermal correction to Gibbs Free Energy 0.186416 Eh
Sum of electronic and zero-point Energies -652.195373 Eh
Sum of electronic and thermal Energies -652.181609 Eh
Sum of electronic and thermal Enthalpies -652.180665 Eh
Sum of electronic and thermal Free Energies -652.236246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1077 -0.3395 0.3349 0.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4076 -88.8226 -77.4794 -3.9747 -1.4947 -7.8733

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