GENERAL INFO

Title: 000059285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -728.051657184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8193 2.2263 0.1207 2.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3002 -98.5895 -104.0951 -0.8431 0.3883 -0.9711

JOB |

Energies

Energy Value Units
SCF Done: -728.051655864 Eh
Zero-point correction 0.296428 Eh
Thermal correction to Energy 0.311195 Eh
Thermal correction to Enthalpy 0.312139 Eh
Thermal correction to Gibbs Free Energy 0.254251 Eh
Sum of electronic and zero-point Energies -727.755228 Eh
Sum of electronic and thermal Energies -727.740461 Eh
Sum of electronic and thermal Enthalpies -727.739517 Eh
Sum of electronic and thermal Free Energies -727.797405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7952 -2.2490 0.0073 2.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5028 -98.8613 -103.9838 -0.8746 -0.3462 1.0785

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