GENERAL INFO

Title: 000213889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O
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: -999.212148016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2855 -1.7238 -2.5428 3.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7942 -135.9305 -147.5165 7.6437 6.0655 -7.1308

JOB |

Energies

Energy Value Units
SCF Done: -999.212143242 Eh
Zero-point correction 0.423093 Eh
Thermal correction to Energy 0.445669 Eh
Thermal correction to Enthalpy 0.446613 Eh
Thermal correction to Gibbs Free Energy 0.367874 Eh
Sum of electronic and zero-point Energies -998.789051 Eh
Sum of electronic and thermal Energies -998.766475 Eh
Sum of electronic and thermal Enthalpies -998.765530 Eh
Sum of electronic and thermal Free Energies -998.844269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2256 1.4489 -2.4324 3.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2967 -140.4362 -146.2961 0.6982 -0.3452 8.7567

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