GENERAL INFO

Title: 000052414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 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: -939.353532502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9360 -4.6710 -1.9949 5.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0220 -143.5791 -125.5112 1.5394 -1.4082 -7.3219

JOB |

Energies

Energy Value Units
SCF Done: -939.353613723 Eh
Zero-point correction 0.328542 Eh
Thermal correction to Energy 0.349448 Eh
Thermal correction to Enthalpy 0.350392 Eh
Thermal correction to Gibbs Free Energy 0.277901 Eh
Sum of electronic and zero-point Energies -939.025072 Eh
Sum of electronic and thermal Energies -939.004165 Eh
Sum of electronic and thermal Enthalpies -939.003221 Eh
Sum of electronic and thermal Free Energies -939.075712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8241 4.5956 -2.2584 5.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5149 -143.0208 -126.1409 1.5997 1.3763 8.1020

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