GENERAL INFO

Title: 000105102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -729.642938916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0236 -2.0854 -0.6635 2.4159

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7897 -88.2782 -98.5144 -2.6969 0.6813 4.0350

JOB |

Energies

Energy Value Units
SCF Done: -729.642928002 Eh
Zero-point correction 0.263663 Eh
Thermal correction to Energy 0.277378 Eh
Thermal correction to Enthalpy 0.278322 Eh
Thermal correction to Gibbs Free Energy 0.222720 Eh
Sum of electronic and zero-point Energies -729.379265 Eh
Sum of electronic and thermal Energies -729.365550 Eh
Sum of electronic and thermal Enthalpies -729.364606 Eh
Sum of electronic and thermal Free Energies -729.420208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0530 -2.0985 -0.5691 2.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8644 -88.0644 -98.8224 -2.4294 0.8593 3.5957

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