GENERAL INFO

Title: 000003342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -804.636148916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4651 -0.3946 0.3580 1.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3853 -100.7733 -101.0954 -2.5521 -3.1470 -3.4383

JOB |

Energies

Energy Value Units
SCF Done: -804.636116769 Eh
Zero-point correction 0.250576 Eh
Thermal correction to Energy 0.266763 Eh
Thermal correction to Enthalpy 0.267707 Eh
Thermal correction to Gibbs Free Energy 0.204237 Eh
Sum of electronic and zero-point Energies -804.385541 Eh
Sum of electronic and thermal Energies -804.369354 Eh
Sum of electronic and thermal Enthalpies -804.368409 Eh
Sum of electronic and thermal Free Energies -804.431880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4820 -0.3939 -0.2789 1.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5732 -100.3496 -101.7489 2.5111 -3.0205 3.4079

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