GENERAL INFO

Title: 000055846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -728.489804983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9392 2.6809 0.3127 2.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0016 -90.8274 -94.3803 -12.8661 0.9266 0.7500

JOB |

Energies

Energy Value Units
SCF Done: -728.489798292 Eh
Zero-point correction 0.238824 Eh
Thermal correction to Energy 0.253719 Eh
Thermal correction to Enthalpy 0.254664 Eh
Thermal correction to Gibbs Free Energy 0.193437 Eh
Sum of electronic and zero-point Energies -728.250975 Eh
Sum of electronic and thermal Energies -728.236079 Eh
Sum of electronic and thermal Enthalpies -728.235135 Eh
Sum of electronic and thermal Free Energies -728.296361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9203 -2.6995 0.1833 2.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7385 -91.1645 -94.4061 -12.5923 -1.7419 -0.3670

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