GENERAL INFO

Title: 000210611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2
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: -1002.52408532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5766 -0.3720 0.1283 0.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4436 -143.4604 -144.7893 6.3195 1.9653 2.7391

JOB |

Energies

Energy Value Units
SCF Done: -1002.52403883 Eh
Zero-point correction 0.471448 Eh
Thermal correction to Energy 0.497006 Eh
Thermal correction to Enthalpy 0.497950 Eh
Thermal correction to Gibbs Free Energy 0.411441 Eh
Sum of electronic and zero-point Energies -1002.052591 Eh
Sum of electronic and thermal Energies -1002.027033 Eh
Sum of electronic and thermal Enthalpies -1002.026089 Eh
Sum of electronic and thermal Free Energies -1002.112598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5309 0.4388 0.1168 0.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5863 -145.0207 -145.1746 6.9567 -2.1035 -2.1912

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