GENERAL INFO

Title: 000093726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64959
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: -728.502143538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3781 0.8621 -2.4487 2.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5688 -93.1454 -93.7274 7.8356 -5.7170 6.8772

JOB |

Energies

Energy Value Units
SCF Done: -728.502101321 Eh
Zero-point correction 0.236440 Eh
Thermal correction to Energy 0.252743 Eh
Thermal correction to Enthalpy 0.253687 Eh
Thermal correction to Gibbs Free Energy 0.187477 Eh
Sum of electronic and zero-point Energies -728.265661 Eh
Sum of electronic and thermal Energies -728.249358 Eh
Sum of electronic and thermal Enthalpies -728.248414 Eh
Sum of electronic and thermal Free Energies -728.314625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4363 0.0597 -2.5633 2.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6032 -88.8018 -98.1843 5.7459 -7.2054 5.5388

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