GENERAL INFO

Title: 000036430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -823.983895285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2975 2.8980 1.9112 3.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4199 -107.6538 -114.7003 14.1742 12.6471 1.4150

JOB |

Energies

Energy Value Units
SCF Done: -823.983893942 Eh
Zero-point correction 0.289530 Eh
Thermal correction to Energy 0.307623 Eh
Thermal correction to Enthalpy 0.308567 Eh
Thermal correction to Gibbs Free Energy 0.239753 Eh
Sum of electronic and zero-point Energies -823.694364 Eh
Sum of electronic and thermal Energies -823.676271 Eh
Sum of electronic and thermal Enthalpies -823.675327 Eh
Sum of electronic and thermal Free Energies -823.744141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2950 -2.8463 1.9876 3.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2452 -107.4581 -114.9925 13.4669 -12.5913 -1.4891

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