GENERAL INFO

Title: 000016927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12077
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: -932.694933219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2486 0.7206 -0.3089 6.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8275 -120.8158 -118.3648 -8.6251 -4.2988 0.1316

JOB |

Energies

Energy Value Units
SCF Done: -932.694921500 Eh
Zero-point correction 0.228221 Eh
Thermal correction to Energy 0.244640 Eh
Thermal correction to Enthalpy 0.245584 Eh
Thermal correction to Gibbs Free Energy 0.184774 Eh
Sum of electronic and zero-point Energies -932.466700 Eh
Sum of electronic and thermal Energies -932.450282 Eh
Sum of electronic and thermal Enthalpies -932.449337 Eh
Sum of electronic and thermal Free Energies -932.510148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2666 -0.6231 0.0127 6.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9976 -120.6681 -118.6429 10.1138 -0.0338 -0.1051

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