GENERAL INFO

Title: 000209650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 2
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: -1074.36645611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6631 1.6792 1.4134 2.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1229 -147.6530 -134.5965 9.3071 12.9412 -2.2245

JOB |

Energies

Energy Value Units
SCF Done: -1074.36628016 Eh
Zero-point correction 0.427143 Eh
Thermal correction to Energy 0.451342 Eh
Thermal correction to Enthalpy 0.452286 Eh
Thermal correction to Gibbs Free Energy 0.369702 Eh
Sum of electronic and zero-point Energies -1073.939137 Eh
Sum of electronic and thermal Energies -1073.914938 Eh
Sum of electronic and thermal Enthalpies -1073.913994 Eh
Sum of electronic and thermal Free Energies -1073.996578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5489 -1.2626 1.8956 2.7544

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4130 -144.0270 -137.8679 3.9425 -15.5521 4.5083

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