GENERAL INFO

Title: 000181472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 1
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: -726.877154297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1418 -0.5690 2.8842 3.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8355 -94.6502 -103.6673 -5.9870 4.8924 -7.9882

JOB |

Energies

Energy Value Units
SCF Done: -726.877125652 Eh
Zero-point correction 0.272129 Eh
Thermal correction to Energy 0.287948 Eh
Thermal correction to Enthalpy 0.288892 Eh
Thermal correction to Gibbs Free Energy 0.226329 Eh
Sum of electronic and zero-point Energies -726.604997 Eh
Sum of electronic and thermal Energies -726.589177 Eh
Sum of electronic and thermal Enthalpies -726.588233 Eh
Sum of electronic and thermal Free Energies -726.650796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7533 2.3261 -1.9920 3.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1605 -91.4586 -107.6826 6.7668 1.1025 1.6157

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