GENERAL INFO

Title: 000171786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1124.13913221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7807 -0.7294 -1.3932 6.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7405 -78.4976 -150.8456 21.4630 -12.1379 1.2609

JOB |

Energies

Energy Value Units
SCF Done: -1124.13912708 Eh
Zero-point correction 0.346617 Eh
Thermal correction to Energy 0.367745 Eh
Thermal correction to Enthalpy 0.368689 Eh
Thermal correction to Gibbs Free Energy 0.297182 Eh
Sum of electronic and zero-point Energies -1123.792510 Eh
Sum of electronic and thermal Energies -1123.771382 Eh
Sum of electronic and thermal Enthalpies -1123.770438 Eh
Sum of electronic and thermal Free Energies -1123.841945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1331 -0.1829 -1.3894 7.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2759 -80.9066 -150.9877 20.8077 -11.6575 1.8749

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