GENERAL INFO

Title: 000039136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26486
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: -824.012267482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4307 0.5483 -4.0875 4.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1313 -102.5519 -106.7215 1.8510 -13.1167 0.3938

JOB |

Energies

Energy Value Units
SCF Done: -824.012258184 Eh
Zero-point correction 0.291546 Eh
Thermal correction to Energy 0.308855 Eh
Thermal correction to Enthalpy 0.309799 Eh
Thermal correction to Gibbs Free Energy 0.243715 Eh
Sum of electronic and zero-point Energies -823.720712 Eh
Sum of electronic and thermal Energies -823.703404 Eh
Sum of electronic and thermal Enthalpies -823.702459 Eh
Sum of electronic and thermal Free Energies -823.768543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8005 -2.1145 3.8994 4.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4092 -106.8165 -107.1051 -7.9706 11.4760 4.9709

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