GENERAL INFO

Title: 000049572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -940.549740391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5251 0.7546 1.7239 1.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2104 -128.7044 -123.9550 -3.0815 -2.5368 -3.3927

JOB |

Energies

Energy Value Units
SCF Done: -940.549834718 Eh
Zero-point correction 0.351559 Eh
Thermal correction to Energy 0.372765 Eh
Thermal correction to Enthalpy 0.373709 Eh
Thermal correction to Gibbs Free Energy 0.298154 Eh
Sum of electronic and zero-point Energies -940.198276 Eh
Sum of electronic and thermal Energies -940.177070 Eh
Sum of electronic and thermal Enthalpies -940.176126 Eh
Sum of electronic and thermal Free Energies -940.251681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5780 -0.0362 1.8655 1.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9631 -125.6459 -127.3246 2.3900 -2.2780 -4.8724

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