GENERAL INFO

Title: 000026830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -688.726437134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4879 3.1713 2.3940 4.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2730 -96.2690 -95.9141 3.3490 3.8638 0.9333

JOB |

Energies

Energy Value Units
SCF Done: -688.726385508 Eh
Zero-point correction 0.262019 Eh
Thermal correction to Energy 0.277510 Eh
Thermal correction to Enthalpy 0.278455 Eh
Thermal correction to Gibbs Free Energy 0.217260 Eh
Sum of electronic and zero-point Energies -688.464366 Eh
Sum of electronic and thermal Energies -688.448875 Eh
Sum of electronic and thermal Enthalpies -688.447931 Eh
Sum of electronic and thermal Free Energies -688.509126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5214 3.5803 1.7133 4.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4347 -96.1089 -96.3720 3.0486 2.7898 0.7729

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