GENERAL INFO

Title: 000126157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -764.940805395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9694 -2.9593 3.4233 5.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2083 -103.2403 -110.1885 -7.3728 -3.0801 2.0463

JOB |

Energies

Energy Value Units
SCF Done: -764.940876519 Eh
Zero-point correction 0.276794 Eh
Thermal correction to Energy 0.293317 Eh
Thermal correction to Enthalpy 0.294262 Eh
Thermal correction to Gibbs Free Energy 0.230823 Eh
Sum of electronic and zero-point Energies -764.664083 Eh
Sum of electronic and thermal Energies -764.647559 Eh
Sum of electronic and thermal Enthalpies -764.646615 Eh
Sum of electronic and thermal Free Energies -764.710053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4548 -3.9676 -2.7435 5.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4092 -103.6940 -109.5679 8.3927 -0.2794 -3.0216

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