GENERAL INFO

Title: 000219062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N5O2
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: -1239.04679100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2182 -7.4516 -0.5634 7.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7351 -191.8734 -166.6223 8.9664 3.3556 -4.0519

JOB |

Energies

Energy Value Units
SCF Done: -1239.04673412 Eh
Zero-point correction 0.454591 Eh
Thermal correction to Energy 0.482103 Eh
Thermal correction to Enthalpy 0.483048 Eh
Thermal correction to Gibbs Free Energy 0.393711 Eh
Sum of electronic and zero-point Energies -1238.592143 Eh
Sum of electronic and thermal Energies -1238.564631 Eh
Sum of electronic and thermal Enthalpies -1238.563686 Eh
Sum of electronic and thermal Free Energies -1238.653023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3312 -7.4427 0.4064 7.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7581 -193.0753 -165.7357 -10.0732 6.5481 2.9741

Report data Creative Commons License
This HTML file Creative Commons License