GENERAL INFO

Title: 000059121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37905
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: -764.901935014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7592 -0.5800 0.6234 1.1408

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8565 -101.9848 -100.8476 0.3488 0.8770 3.8508

JOB |

Energies

Energy Value Units
SCF Done: -764.901932342 Eh
Zero-point correction 0.277316 Eh
Thermal correction to Energy 0.293149 Eh
Thermal correction to Enthalpy 0.294093 Eh
Thermal correction to Gibbs Free Energy 0.232183 Eh
Sum of electronic and zero-point Energies -764.624616 Eh
Sum of electronic and thermal Energies -764.608783 Eh
Sum of electronic and thermal Enthalpies -764.607839 Eh
Sum of electronic and thermal Free Energies -764.669749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7504 0.1530 0.8460 1.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0222 -98.2657 -104.6551 0.6318 -0.5480 -2.2180

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