GENERAL INFO

Title: 000058080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 N 2 O 3
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: -1229.18253434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5303 -0.1729 -0.4962 0.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2333 -161.7840 -166.9205 -4.7339 -4.3320 0.4551

JOB |

Energies

Energy Value Units
SCF Done: -1229.18245592 Eh
Zero-point correction 0.505615 Eh
Thermal correction to Energy 0.534586 Eh
Thermal correction to Enthalpy 0.535530 Eh
Thermal correction to Gibbs Free Energy 0.442492 Eh
Sum of electronic and zero-point Energies -1228.676841 Eh
Sum of electronic and thermal Energies -1228.647870 Eh
Sum of electronic and thermal Enthalpies -1228.646926 Eh
Sum of electronic and thermal Free Energies -1228.739964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5547 -0.0227 0.4990 0.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8178 -163.0375 -165.4783 0.1449 -7.7044 -1.6920

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