GENERAL INFO

Title: 000005493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -993.496008174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0380 0.9979 -0.0633 2.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4657 -142.4402 -132.5323 -7.6402 -3.0658 6.0133

JOB |

Energies

Energy Value Units
SCF Done: -993.495979276 Eh
Zero-point correction 0.325673 Eh
Thermal correction to Energy 0.346029 Eh
Thermal correction to Enthalpy 0.346973 Eh
Thermal correction to Gibbs Free Energy 0.273850 Eh
Sum of electronic and zero-point Energies -993.170306 Eh
Sum of electronic and thermal Energies -993.149951 Eh
Sum of electronic and thermal Enthalpies -993.149006 Eh
Sum of electronic and thermal Free Energies -993.222130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0146 -1.0423 -0.0874 2.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0621 -141.5415 -133.9043 -7.0439 1.4325 -6.5015

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