GENERAL INFO

Title: 000071191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -954.457972910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8741 -0.3912 2.9312 3.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9883 -111.7894 -123.1188 -8.4277 -2.7361 9.3427

JOB |

Energies

Energy Value Units
SCF Done: -954.457862225 Eh
Zero-point correction 0.311869 Eh
Thermal correction to Energy 0.330384 Eh
Thermal correction to Enthalpy 0.331328 Eh
Thermal correction to Gibbs Free Energy 0.266364 Eh
Sum of electronic and zero-point Energies -954.145993 Eh
Sum of electronic and thermal Energies -954.127478 Eh
Sum of electronic and thermal Enthalpies -954.126534 Eh
Sum of electronic and thermal Free Energies -954.191499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6351 -0.3300 -3.0780 3.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7961 -112.5261 -124.8915 12.8671 0.3963 -9.1948

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