GENERAL INFO

Title: 000035752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24196
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: -901.557443335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4831 6.0913 2.9823 9.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5513 -121.7130 -119.2970 3.3665 2.0876 0.7792

JOB |

Energies

Energy Value Units
SCF Done: -901.557349329 Eh
Zero-point correction 0.339737 Eh
Thermal correction to Energy 0.359715 Eh
Thermal correction to Enthalpy 0.360659 Eh
Thermal correction to Gibbs Free Energy 0.288582 Eh
Sum of electronic and zero-point Energies -901.217612 Eh
Sum of electronic and thermal Energies -901.197634 Eh
Sum of electronic and thermal Enthalpies -901.196690 Eh
Sum of electronic and thermal Free Energies -901.268767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4850 6.5054 -1.9114 9.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1510 -121.9987 -119.6224 -4.8322 1.7131 -1.2407

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