GENERAL INFO

Title: 000267113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H31N
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: -1138.76411250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5249 0.6434 0.1880 2.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8111 -167.7075 -166.1608 -3.3508 -5.2928 0.6382

JOB |

Energies

Energy Value Units
SCF Done: -1138.76413895 Eh
Zero-point correction 0.507135 Eh
Thermal correction to Energy 0.534640 Eh
Thermal correction to Enthalpy 0.535585 Eh
Thermal correction to Gibbs Free Energy 0.449072 Eh
Sum of electronic and zero-point Energies -1138.257004 Eh
Sum of electronic and thermal Energies -1138.229499 Eh
Sum of electronic and thermal Enthalpies -1138.228554 Eh
Sum of electronic and thermal Free Energies -1138.315067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5252 -0.6509 0.1564 2.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7087 -167.0991 -167.0864 5.0708 3.5141 0.8791

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