GENERAL INFO

Title: 000129944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66903
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: -901.543327508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7887 -1.5168 -1.8330 3.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7052 -120.9245 -120.6280 -7.9437 8.4664 1.1099

JOB |

Energies

Energy Value Units
SCF Done: -901.543306359 Eh
Zero-point correction 0.342412 Eh
Thermal correction to Energy 0.360743 Eh
Thermal correction to Enthalpy 0.361687 Eh
Thermal correction to Gibbs Free Energy 0.293970 Eh
Sum of electronic and zero-point Energies -901.200895 Eh
Sum of electronic and thermal Energies -901.182564 Eh
Sum of electronic and thermal Enthalpies -901.181619 Eh
Sum of electronic and thermal Free Energies -901.249336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9752 1.2096 1.7670 3.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2546 -120.6567 -121.5537 8.9368 -6.4897 1.7487

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