GENERAL INFO

Title: 000028300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1115.73711730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5536 -0.8338 -0.8537 1.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2686 -160.9287 -161.2202 -4.4053 1.3288 6.6566

JOB |

Energies

Energy Value Units
SCF Done: -1115.73713469 Eh
Zero-point correction 0.488329 Eh
Thermal correction to Energy 0.511862 Eh
Thermal correction to Enthalpy 0.512806 Eh
Thermal correction to Gibbs Free Energy 0.436826 Eh
Sum of electronic and zero-point Energies -1115.248806 Eh
Sum of electronic and thermal Energies -1115.225272 Eh
Sum of electronic and thermal Enthalpies -1115.224328 Eh
Sum of electronic and thermal Free Energies -1115.300308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5465 -0.8242 0.8756 1.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1863 -160.8030 -161.2274 4.4279 1.1324 -6.8303

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