GENERAL INFO

Title: 000091000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 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: -1188.01706208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1447 -1.9961 -1.1256 2.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4896 -163.5629 -168.6543 -8.0075 -0.8885 5.9749

JOB |

Energies

Energy Value Units
SCF Done: -1188.01706219 Eh
Zero-point correction 0.498268 Eh
Thermal correction to Energy 0.524634 Eh
Thermal correction to Enthalpy 0.525578 Eh
Thermal correction to Gibbs Free Energy 0.435958 Eh
Sum of electronic and zero-point Energies -1187.518794 Eh
Sum of electronic and thermal Energies -1187.492429 Eh
Sum of electronic and thermal Enthalpies -1187.491484 Eh
Sum of electronic and thermal Free Energies -1187.581104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1124 -2.0374 1.0828 2.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0388 -163.8442 -168.6913 8.2384 -0.6440 -6.0494

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