GENERAL INFO

Title: 000254254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H34N2
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: -1004.91530287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5701 -0.4957 0.6624 1.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9642 -147.6497 -147.0852 -2.8679 0.9469 -4.0815

JOB |

Energies

Energy Value Units
SCF Done: -1004.91529788 Eh
Zero-point correction 0.517174 Eh
Thermal correction to Energy 0.543615 Eh
Thermal correction to Enthalpy 0.544559 Eh
Thermal correction to Gibbs Free Energy 0.456006 Eh
Sum of electronic and zero-point Energies -1004.398124 Eh
Sum of electronic and thermal Energies -1004.371683 Eh
Sum of electronic and thermal Enthalpies -1004.370738 Eh
Sum of electronic and thermal Free Energies -1004.459291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5872 -0.6050 0.5466 1.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7802 -144.3989 -149.6452 -2.3377 0.0331 -2.9280

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