GENERAL INFO

Title: 000070893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 34 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: -1042.99724552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.7523 0.0012 1.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9024 -160.0193 -150.7476 -0.0007 2.1818 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -1042.99724322 Eh
Zero-point correction 0.526165 Eh
Thermal correction to Energy 0.552266 Eh
Thermal correction to Enthalpy 0.553211 Eh
Thermal correction to Gibbs Free Energy 0.462771 Eh
Sum of electronic and zero-point Energies -1042.471078 Eh
Sum of electronic and thermal Energies -1042.444977 Eh
Sum of electronic and thermal Enthalpies -1042.444033 Eh
Sum of electronic and thermal Free Energies -1042.534472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.7523 -0.0006 1.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8856 -160.2150 -150.7647 -0.0028 -2.1981 0.0038

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