GENERAL INFO

Title: 000063390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -936.741338093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3977 -5.0379 -1.4585 5.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2756 -137.3296 -127.4167 -8.3359 -3.5235 -13.1693

JOB |

Energies

Energy Value Units
SCF Done: -936.741317573 Eh
Zero-point correction 0.355395 Eh
Thermal correction to Energy 0.375650 Eh
Thermal correction to Enthalpy 0.376594 Eh
Thermal correction to Gibbs Free Energy 0.303723 Eh
Sum of electronic and zero-point Energies -936.385922 Eh
Sum of electronic and thermal Energies -936.365668 Eh
Sum of electronic and thermal Enthalpies -936.364724 Eh
Sum of electronic and thermal Free Energies -936.437594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6377 -4.1256 -1.7310 5.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5577 -130.5604 -128.9911 -11.3288 -7.8336 -12.1223

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