GENERAL INFO

Title: 000102382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 3 O 2
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: -1127.23352518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1099 5.4163 0.1076 5.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9636 -168.6034 -150.2304 10.1103 11.1506 2.1826

JOB |

Energies

Energy Value Units
SCF Done: -1127.23354553 Eh
Zero-point correction 0.405896 Eh
Thermal correction to Energy 0.425642 Eh
Thermal correction to Enthalpy 0.426586 Eh
Thermal correction to Gibbs Free Energy 0.360416 Eh
Sum of electronic and zero-point Energies -1126.827650 Eh
Sum of electronic and thermal Energies -1126.807904 Eh
Sum of electronic and thermal Enthalpies -1126.806959 Eh
Sum of electronic and thermal Free Energies -1126.873130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0328 -5.4152 -0.1938 5.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1340 -169.2436 -150.5117 -9.0232 -10.9597 1.4488

Report data Creative Commons License
This HTML file Creative Commons License