GENERAL INFO

Title: 000037001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1076.53821544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4486 0.3140 3.3208 3.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0219 -146.8492 -164.4925 -2.3532 2.7995 -3.1682

JOB |

Energies

Energy Value Units
SCF Done: -1076.53813574 Eh
Zero-point correction 0.457882 Eh
Thermal correction to Energy 0.481756 Eh
Thermal correction to Enthalpy 0.482700 Eh
Thermal correction to Gibbs Free Energy 0.401039 Eh
Sum of electronic and zero-point Energies -1076.080254 Eh
Sum of electronic and thermal Energies -1076.056380 Eh
Sum of electronic and thermal Enthalpies -1076.055436 Eh
Sum of electronic and thermal Free Energies -1076.137096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7385 0.0995 3.2815 3.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1765 -146.7478 -165.4080 -2.3382 -0.8557 0.2193

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