GENERAL INFO

Title: 000002761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 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: -1115.49101671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1059 0.2520 -0.0708 0.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7009 -162.4555 -151.9922 -7.0233 -3.6576 0.4073

JOB |

Energies

Energy Value Units
SCF Done: -1115.49103031 Eh
Zero-point correction 0.470063 Eh
Thermal correction to Energy 0.494647 Eh
Thermal correction to Enthalpy 0.495591 Eh
Thermal correction to Gibbs Free Energy 0.411486 Eh
Sum of electronic and zero-point Energies -1115.020968 Eh
Sum of electronic and thermal Energies -1114.996383 Eh
Sum of electronic and thermal Enthalpies -1114.995439 Eh
Sum of electronic and thermal Free Energies -1115.079544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1025 -0.2545 -0.0663 0.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8532 -162.3141 -151.9974 -6.9608 3.8075 -0.2426

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