GENERAL INFO

Title: 000251310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.710791125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4100 1.1082 -2.6680 3.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0546 -101.1131 -90.2015 5.5130 -4.8099 -0.7765

JOB |

Energies

Energy Value Units
SCF Done: -729.710784712 Eh
Zero-point correction 0.259267 Eh
Thermal correction to Energy 0.275731 Eh
Thermal correction to Enthalpy 0.276675 Eh
Thermal correction to Gibbs Free Energy 0.211347 Eh
Sum of electronic and zero-point Energies -729.451518 Eh
Sum of electronic and thermal Energies -729.435054 Eh
Sum of electronic and thermal Enthalpies -729.434109 Eh
Sum of electronic and thermal Free Energies -729.499438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3854 -1.6671 -2.3747 3.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8098 -93.7694 -98.0117 -0.6470 -7.0002 5.0044

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