GENERAL INFO

Title: 000190806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -900.311152974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5158 -0.3949 -0.0138 9.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9734 -112.1145 -120.9657 2.1415 0.0925 3.3643

JOB |

Energies

Energy Value Units
SCF Done: -900.311099209 Eh
Zero-point correction 0.317287 Eh
Thermal correction to Energy 0.335086 Eh
Thermal correction to Enthalpy 0.336031 Eh
Thermal correction to Gibbs Free Energy 0.272173 Eh
Sum of electronic and zero-point Energies -899.993812 Eh
Sum of electronic and thermal Energies -899.976013 Eh
Sum of electronic and thermal Enthalpies -899.975069 Eh
Sum of electronic and thermal Free Energies -900.038926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5118 0.4765 -0.1040 9.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4932 -111.7376 -121.3801 2.5587 -0.2456 -2.7110

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