GENERAL INFO

Title: 000218677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29N2O
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1000.77185718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6380 4.1066 -0.2946 4.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0170 -116.3602 -124.0019 -1.6758 4.5221 3.1878

JOB |

Energies

Energy Value Units
SCF Done: -1000.77188868 Eh
Zero-point correction 0.457372 Eh
Thermal correction to Energy 0.480737 Eh
Thermal correction to Enthalpy 0.481681 Eh
Thermal correction to Gibbs Free Energy 0.403712 Eh
Sum of electronic and zero-point Energies -1000.314517 Eh
Sum of electronic and thermal Energies -1000.291151 Eh
Sum of electronic and thermal Enthalpies -1000.290207 Eh
Sum of electronic and thermal Free Energies -1000.368177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4743 4.0484 0.0175 4.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3624 -116.7424 -123.4330 2.2279 4.8579 -3.4207

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