GENERAL INFO

Title: 000013717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9807
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: -688.730004986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6681 -3.3988 -1.0654 3.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6268 -96.0731 -96.1133 -2.8026 1.1303 4.3922

JOB |

Energies

Energy Value Units
SCF Done: -688.729998438 Eh
Zero-point correction 0.262544 Eh
Thermal correction to Energy 0.277160 Eh
Thermal correction to Enthalpy 0.278104 Eh
Thermal correction to Gibbs Free Energy 0.218864 Eh
Sum of electronic and zero-point Energies -688.467455 Eh
Sum of electronic and thermal Energies -688.452838 Eh
Sum of electronic and thermal Enthalpies -688.451894 Eh
Sum of electronic and thermal Free Energies -688.511134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6938 3.4367 0.9157 3.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8875 -92.6557 -100.2111 -0.8045 -1.9503 -2.1052

Report data Creative Commons License
This HTML file Creative Commons License