GENERAL INFO

Title: 000216598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126325
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: -999.233196722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7101 4.0927 0.2487 4.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0738 -145.1821 -140.5370 6.5439 2.4490 -0.6419

JOB |

Energies

Energy Value Units
SCF Done: -999.233162095 Eh
Zero-point correction 0.421738 Eh
Thermal correction to Energy 0.445283 Eh
Thermal correction to Enthalpy 0.446227 Eh
Thermal correction to Gibbs Free Energy 0.366528 Eh
Sum of electronic and zero-point Energies -998.811425 Eh
Sum of electronic and thermal Energies -998.787879 Eh
Sum of electronic and thermal Enthalpies -998.786935 Eh
Sum of electronic and thermal Free Energies -998.866634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7548 3.2965 2.4076 4.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7761 -143.5748 -142.2088 -7.4768 -2.0056 -2.6135

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