GENERAL INFO

Title: 000200079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120339
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: -728.045421456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4570 3.7314 0.0560 4.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9285 -102.0412 -97.2400 -6.0648 -1.0772 -4.7284

JOB |

Energies

Energy Value Units
SCF Done: -728.045394519 Eh
Zero-point correction 0.294264 Eh
Thermal correction to Energy 0.309562 Eh
Thermal correction to Enthalpy 0.310506 Eh
Thermal correction to Gibbs Free Energy 0.250294 Eh
Sum of electronic and zero-point Energies -727.751131 Eh
Sum of electronic and thermal Energies -727.735832 Eh
Sum of electronic and thermal Enthalpies -727.734888 Eh
Sum of electronic and thermal Free Energies -727.795101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5484 3.6603 -0.2642 4.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9397 -103.2994 -96.3650 -6.0963 -0.6358 -4.1614

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