GENERAL INFO

Title: 000197324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 10 N 2 O 2
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: -1064.76521957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8207 -7.5109 -0.0009 8.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3495 -142.2786 -146.4505 -0.6226 -0.0127 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1064.76521790 Eh
Zero-point correction 0.250314 Eh
Thermal correction to Energy 0.267014 Eh
Thermal correction to Enthalpy 0.267958 Eh
Thermal correction to Gibbs Free Energy 0.206236 Eh
Sum of electronic and zero-point Energies -1064.514904 Eh
Sum of electronic and thermal Energies -1064.498204 Eh
Sum of electronic and thermal Enthalpies -1064.497260 Eh
Sum of electronic and thermal Free Energies -1064.558982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9342 -7.4368 0.0009 8.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5436 -142.1804 -146.4505 -0.2078 -0.0126 -0.0031

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