GENERAL INFO

Title: 000147980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -1068.27798435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9388 1.7038 2.9693 6.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.4957 -133.9846 -134.4831 5.4750 15.7480 8.5806

JOB |

Energies

Energy Value Units
SCF Done: -1068.27793252 Eh
Zero-point correction 0.314914 Eh
Thermal correction to Energy 0.334383 Eh
Thermal correction to Enthalpy 0.335327 Eh
Thermal correction to Gibbs Free Energy 0.264405 Eh
Sum of electronic and zero-point Energies -1067.963018 Eh
Sum of electronic and thermal Energies -1067.943549 Eh
Sum of electronic and thermal Enthalpies -1067.942605 Eh
Sum of electronic and thermal Free Energies -1068.013528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9008 -2.5434 2.3885 6.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1766 -126.1292 -143.5819 9.2016 -14.6442 -4.6765

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