GENERAL INFO

Title: 000039779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 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: -1002.51092999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4152 -2.4282 3.9346 4.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8399 -160.1489 -152.5784 -6.4375 0.4241 10.0491

JOB |

Energies

Energy Value Units
SCF Done: -1002.51094426 Eh
Zero-point correction 0.469218 Eh
Thermal correction to Energy 0.495918 Eh
Thermal correction to Enthalpy 0.496862 Eh
Thermal correction to Gibbs Free Energy 0.410764 Eh
Sum of electronic and zero-point Energies -1002.041726 Eh
Sum of electronic and thermal Energies -1002.015026 Eh
Sum of electronic and thermal Enthalpies -1002.014082 Eh
Sum of electronic and thermal Free Energies -1002.100181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2412 2.5925 3.8884 4.8354

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9979 -161.7316 -152.3429 -6.0301 -0.2667 -10.5200

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