GENERAL INFO

Title: 000091565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 3
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: -901.537024559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4338 -2.0717 -0.3898 2.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3946 -120.8955 -121.3912 2.6687 -13.2939 -9.5788

JOB |

Energies

Energy Value Units
SCF Done: -901.536976278 Eh
Zero-point correction 0.339048 Eh
Thermal correction to Energy 0.358594 Eh
Thermal correction to Enthalpy 0.359538 Eh
Thermal correction to Gibbs Free Energy 0.290088 Eh
Sum of electronic and zero-point Energies -901.197928 Eh
Sum of electronic and thermal Energies -901.178382 Eh
Sum of electronic and thermal Enthalpies -901.177438 Eh
Sum of electronic and thermal Free Energies -901.246888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5888 -0.4286 2.0251 2.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6462 -125.6761 -119.6063 -9.8128 -5.6616 9.3573

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