GENERAL INFO

Title: 000118959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 4
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: -1109.51355887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2129 0.6293 0.1615 3.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2778 -153.9405 -155.3864 9.2283 -1.3918 4.8001

JOB |

Energies

Energy Value Units
SCF Done: -1109.51349303 Eh
Zero-point correction 0.441958 Eh
Thermal correction to Energy 0.465669 Eh
Thermal correction to Enthalpy 0.466613 Eh
Thermal correction to Gibbs Free Energy 0.383847 Eh
Sum of electronic and zero-point Energies -1109.071535 Eh
Sum of electronic and thermal Energies -1109.047824 Eh
Sum of electronic and thermal Enthalpies -1109.046880 Eh
Sum of electronic and thermal Free Energies -1109.129646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1952 0.7143 -0.1552 3.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4069 -154.5642 -155.3296 -10.0582 -1.2444 -4.8626

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