GENERAL INFO

Title: 000278460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30N2
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: -964.385428928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0308 1.4743 -2.6507 3.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7003 -145.9347 -157.4735 -4.1495 0.2153 1.6042

JOB |

Energies

Energy Value Units
SCF Done: -964.385413372 Eh
Zero-point correction 0.463368 Eh
Thermal correction to Energy 0.488778 Eh
Thermal correction to Enthalpy 0.489722 Eh
Thermal correction to Gibbs Free Energy 0.405991 Eh
Sum of electronic and zero-point Energies -963.922045 Eh
Sum of electronic and thermal Energies -963.896635 Eh
Sum of electronic and thermal Enthalpies -963.895691 Eh
Sum of electronic and thermal Free Energies -963.979422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2050 -1.6112 -2.5626 3.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7465 -147.1586 -157.3069 -1.4521 -0.0203 -2.2813

Report data Creative Commons License
This HTML file Creative Commons License