GENERAL INFO

Title: 000108000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 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: -896.317593192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7271 -5.3108 -2.6535 7.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0932 -109.2582 -126.1656 8.8457 -22.2106 -2.1764

JOB |

Energies

Energy Value Units
SCF Done: -896.317581306 Eh
Zero-point correction 0.306797 Eh
Thermal correction to Energy 0.324312 Eh
Thermal correction to Enthalpy 0.325256 Eh
Thermal correction to Gibbs Free Energy 0.260104 Eh
Sum of electronic and zero-point Energies -896.010784 Eh
Sum of electronic and thermal Energies -895.993269 Eh
Sum of electronic and thermal Enthalpies -895.992325 Eh
Sum of electronic and thermal Free Energies -896.057477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7951 -5.1275 -2.9057 7.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8165 -110.0546 -127.1602 9.4358 -21.5660 -1.1880

Report data Creative Commons License
This HTML file Creative Commons License