GENERAL INFO

Title: 000027071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18812
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: -823.993935077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4798 -2.0337 -0.3661 2.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7941 -108.7931 -109.2906 7.0589 -2.3211 -0.4759

JOB |

Energies

Energy Value Units
SCF Done: -823.993928922 Eh
Zero-point correction 0.293399 Eh
Thermal correction to Energy 0.310076 Eh
Thermal correction to Enthalpy 0.311020 Eh
Thermal correction to Gibbs Free Energy 0.246534 Eh
Sum of electronic and zero-point Energies -823.700530 Eh
Sum of electronic and thermal Energies -823.683853 Eh
Sum of electronic and thermal Enthalpies -823.682909 Eh
Sum of electronic and thermal Free Energies -823.747395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5881 2.0140 -0.3130 2.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2751 -109.3671 -109.1954 6.2623 2.7571 0.5221

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