GENERAL INFO

Title: 000036109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -825.170414417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9756 -0.4382 -1.5413 1.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9567 -109.3929 -112.0972 0.5123 1.2944 4.4289

JOB |

Energies

Energy Value Units
SCF Done: -825.170425035 Eh
Zero-point correction 0.312426 Eh
Thermal correction to Energy 0.330617 Eh
Thermal correction to Enthalpy 0.331561 Eh
Thermal correction to Gibbs Free Energy 0.264492 Eh
Sum of electronic and zero-point Energies -824.857999 Eh
Sum of electronic and thermal Energies -824.839808 Eh
Sum of electronic and thermal Enthalpies -824.838864 Eh
Sum of electronic and thermal Free Energies -824.905933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2341 -0.3294 1.3746 1.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8594 -101.3842 -114.5027 4.1405 -3.2771 0.4431

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