GENERAL INFO

Title: 000126217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 5
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: -954.857058048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7542 0.7655 1.0947 2.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6861 -117.4577 -112.7833 -0.8731 -10.2912 2.5460

JOB |

Energies

Energy Value Units
SCF Done: -954.857028159 Eh
Zero-point correction 0.257447 Eh
Thermal correction to Energy 0.276183 Eh
Thermal correction to Enthalpy 0.277127 Eh
Thermal correction to Gibbs Free Energy 0.209625 Eh
Sum of electronic and zero-point Energies -954.599581 Eh
Sum of electronic and thermal Energies -954.580845 Eh
Sum of electronic and thermal Enthalpies -954.579901 Eh
Sum of electronic and thermal Free Energies -954.647403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8123 -0.7661 0.9952 2.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9112 -116.1302 -114.2668 7.6869 -7.4712 -3.7137

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