GENERAL INFO

Title: 000022403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19207
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: -900.254225740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4314 -1.2840 -0.7512 3.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2185 -112.8523 -109.8410 -1.3939 -0.4172 -2.7581

JOB |

Energies

Energy Value Units
SCF Done: -900.254138651 Eh
Zero-point correction 0.317824 Eh
Thermal correction to Energy 0.335655 Eh
Thermal correction to Enthalpy 0.336599 Eh
Thermal correction to Gibbs Free Energy 0.272985 Eh
Sum of electronic and zero-point Energies -899.936315 Eh
Sum of electronic and thermal Energies -899.918484 Eh
Sum of electronic and thermal Enthalpies -899.917539 Eh
Sum of electronic and thermal Free Energies -899.981154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6224 -0.3882 0.8469 3.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2493 -112.9395 -110.7328 2.3405 0.3508 3.1569

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