GENERAL INFO

Title: 000170701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 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: -940.344009964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3675 -0.6683 0.0009 8.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3908 -109.0024 -125.9045 3.6007 -0.0029 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -940.344010000 Eh
Zero-point correction 0.335448 Eh
Thermal correction to Energy 0.354874 Eh
Thermal correction to Enthalpy 0.355818 Eh
Thermal correction to Gibbs Free Energy 0.285115 Eh
Sum of electronic and zero-point Energies -940.008562 Eh
Sum of electronic and thermal Energies -939.989136 Eh
Sum of electronic and thermal Enthalpies -939.988192 Eh
Sum of electronic and thermal Free Energies -940.058895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3706 -0.6287 0.0009 8.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7378 -108.9639 -125.9044 3.2641 -0.0037 0.0024

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