GENERAL INFO

Title: 000042804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 3 O 1
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: -1048.56345333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1556 -0.0037 0.1873 3.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1460 -129.2915 -127.2079 0.1210 5.7162 0.2044

JOB |

Energies

Energy Value Units
SCF Done: -1048.56345497 Eh
Zero-point correction 0.327010 Eh
Thermal correction to Energy 0.346290 Eh
Thermal correction to Enthalpy 0.347234 Eh
Thermal correction to Gibbs Free Energy 0.278615 Eh
Sum of electronic and zero-point Energies -1048.236445 Eh
Sum of electronic and thermal Energies -1048.217165 Eh
Sum of electronic and thermal Enthalpies -1048.216221 Eh
Sum of electronic and thermal Free Energies -1048.284840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1544 0.0191 -0.2037 3.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2141 -129.2898 -127.2880 -0.5089 6.0525 -0.1946

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