GENERAL INFO

Title: 000055464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 2 O 1
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: -1001.60120037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7836 0.0437 0.6955 3.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2381 -138.8403 -142.5912 5.4344 4.2349 1.6580

JOB |

Energies

Energy Value Units
SCF Done: -1001.60102981 Eh
Zero-point correction 0.466096 Eh
Thermal correction to Energy 0.489456 Eh
Thermal correction to Enthalpy 0.490400 Eh
Thermal correction to Gibbs Free Energy 0.412858 Eh
Sum of electronic and zero-point Energies -1001.134934 Eh
Sum of electronic and thermal Energies -1001.111574 Eh
Sum of electronic and thermal Enthalpies -1001.110630 Eh
Sum of electronic and thermal Free Energies -1001.188172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6664 -1.0682 0.4704 3.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4035 -136.1995 -143.3649 3.7772 -2.3961 -0.2776

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