GENERAL INFO

Title: 000148063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1152.76551390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9386 -0.3113 1.3875 1.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1664 -143.0616 -169.1890 6.6873 5.4388 7.5211

JOB |

Energies

Energy Value Units
SCF Done: -1152.76546968 Eh
Zero-point correction 0.476808 Eh
Thermal correction to Energy 0.506025 Eh
Thermal correction to Enthalpy 0.506969 Eh
Thermal correction to Gibbs Free Energy 0.413285 Eh
Sum of electronic and zero-point Energies -1152.288661 Eh
Sum of electronic and thermal Energies -1152.259445 Eh
Sum of electronic and thermal Enthalpies -1152.258501 Eh
Sum of electronic and thermal Free Energies -1152.352185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9585 -0.6419 1.2545 1.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6141 -147.1555 -168.6077 5.0371 4.9035 8.4418

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