GENERAL INFO

Title: 000003932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 21 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: -1241.20208479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1924 1.9122 -1.4482 2.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4840 -146.8209 -166.8008 -2.5906 -4.1796 -1.4782

JOB |

Energies

Energy Value Units
SCF Done: -1241.20196594 Eh
Zero-point correction 0.401406 Eh
Thermal correction to Energy 0.425743 Eh
Thermal correction to Enthalpy 0.426687 Eh
Thermal correction to Gibbs Free Energy 0.343236 Eh
Sum of electronic and zero-point Energies -1240.800560 Eh
Sum of electronic and thermal Energies -1240.776223 Eh
Sum of electronic and thermal Enthalpies -1240.775279 Eh
Sum of electronic and thermal Free Energies -1240.858730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0479 -1.9487 1.4129 2.4075

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7363 -148.1103 -167.2806 9.4340 6.1085 -1.9876

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