GENERAL INFO

Title: 000298973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2
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: -1002.52937162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7638 3.0214 2.4059 4.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4064 -156.3102 -143.1429 6.4926 3.8785 -8.7776

JOB |

Energies

Energy Value Units
SCF Done: -1002.52924381 Eh
Zero-point correction 0.472992 Eh
Thermal correction to Energy 0.498037 Eh
Thermal correction to Enthalpy 0.498981 Eh
Thermal correction to Gibbs Free Energy 0.414997 Eh
Sum of electronic and zero-point Energies -1002.056251 Eh
Sum of electronic and thermal Energies -1002.031207 Eh
Sum of electronic and thermal Enthalpies -1002.030263 Eh
Sum of electronic and thermal Free Energies -1002.114247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9717 2.6592 -2.6581 4.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3620 -153.3650 -145.1815 -6.6381 4.8906 9.6228

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