GENERAL INFO

Title: 000055509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 4
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: -932.604758052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3832 -3.4142 0.0008 3.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7551 -111.6216 -115.7433 -22.9937 0.0012 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -932.604755411 Eh
Zero-point correction 0.225669 Eh
Thermal correction to Energy 0.241762 Eh
Thermal correction to Enthalpy 0.242707 Eh
Thermal correction to Gibbs Free Energy 0.181921 Eh
Sum of electronic and zero-point Energies -932.379086 Eh
Sum of electronic and thermal Energies -932.362993 Eh
Sum of electronic and thermal Enthalpies -932.362049 Eh
Sum of electronic and thermal Free Energies -932.422835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4481 3.3873 -0.0008 3.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8191 -110.5054 -115.7432 22.7129 -0.0014 0.0072

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