GENERAL INFO

Title: 000018715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13408
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: -1002.54533953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6506 -1.1189 -0.8974 2.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3182 -147.7750 -138.3470 -0.4815 -5.9699 4.2088

JOB |

Energies

Energy Value Units
SCF Done: -1002.54525419 Eh
Zero-point correction 0.477303 Eh
Thermal correction to Energy 0.499296 Eh
Thermal correction to Enthalpy 0.500240 Eh
Thermal correction to Gibbs Free Energy 0.425378 Eh
Sum of electronic and zero-point Energies -1002.067951 Eh
Sum of electronic and thermal Energies -1002.045958 Eh
Sum of electronic and thermal Enthalpies -1002.045014 Eh
Sum of electronic and thermal Free Energies -1002.119876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6736 1.1491 0.8122 2.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9405 -147.2242 -138.7311 0.8268 5.8728 4.7584

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