GENERAL INFO

Title: 000048947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -902.507215329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3418 -1.9337 -1.8008 2.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6222 -123.6842 -123.0297 -7.8898 -0.4457 -4.0384

JOB |

Energies

Energy Value Units
SCF Done: -902.507251760 Eh
Zero-point correction 0.347414 Eh
Thermal correction to Energy 0.367810 Eh
Thermal correction to Enthalpy 0.368754 Eh
Thermal correction to Gibbs Free Energy 0.292825 Eh
Sum of electronic and zero-point Energies -902.159838 Eh
Sum of electronic and thermal Energies -902.139441 Eh
Sum of electronic and thermal Enthalpies -902.138497 Eh
Sum of electronic and thermal Free Energies -902.214427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3261 -1.8307 -1.9085 2.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4907 -123.2574 -123.3978 -7.7916 -0.9248 -3.9459

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