GENERAL INFO

Title: 000115776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93735
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: -728.052934831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3990 0.4707 0.1999 4.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9076 -94.2034 -110.9309 -6.3483 5.2455 0.0580

JOB |

Energies

Energy Value Units
SCF Done: -728.052895222 Eh
Zero-point correction 0.292778 Eh
Thermal correction to Energy 0.309417 Eh
Thermal correction to Enthalpy 0.310361 Eh
Thermal correction to Gibbs Free Energy 0.246966 Eh
Sum of electronic and zero-point Energies -727.760118 Eh
Sum of electronic and thermal Energies -727.743479 Eh
Sum of electronic and thermal Enthalpies -727.742534 Eh
Sum of electronic and thermal Free Energies -727.805929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3791 -0.6576 -0.0652 4.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6133 -98.4003 -106.4073 1.5382 -8.7264 -6.9937

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