GENERAL INFO

Title: 000132909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 29 N 1
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: -1137.55835915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1954 0.7870 0.4320 0.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7324 -160.8057 -163.8289 3.3207 -8.3563 6.5293

JOB |

Energies

Energy Value Units
SCF Done: -1137.55815729 Eh
Zero-point correction 0.486145 Eh
Thermal correction to Energy 0.512099 Eh
Thermal correction to Enthalpy 0.513043 Eh
Thermal correction to Gibbs Free Energy 0.427028 Eh
Sum of electronic and zero-point Energies -1137.072012 Eh
Sum of electronic and thermal Energies -1137.046059 Eh
Sum of electronic and thermal Enthalpies -1137.045115 Eh
Sum of electronic and thermal Free Energies -1137.131129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1484 -0.8910 0.1691 0.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4600 -157.2016 -168.8057 -0.2948 9.0080 -3.8942

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