GENERAL INFO

Title: 000113336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 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: -865.211349786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2551 -0.3908 -2.4552 3.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7752 -124.7495 -130.7683 -6.5643 3.8956 2.4573

JOB |

Energies

Energy Value Units
SCF Done: -865.211365290 Eh
Zero-point correction 0.335793 Eh
Thermal correction to Energy 0.353976 Eh
Thermal correction to Enthalpy 0.354920 Eh
Thermal correction to Gibbs Free Energy 0.289160 Eh
Sum of electronic and zero-point Energies -864.875572 Eh
Sum of electronic and thermal Energies -864.857389 Eh
Sum of electronic and thermal Enthalpies -864.856445 Eh
Sum of electronic and thermal Free Energies -864.922206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3453 2.3469 0.5062 3.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2857 -128.7727 -127.7677 -3.0421 -5.7211 -3.5708

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