GENERAL INFO

Title: 000148706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1075.34325877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7247 -4.6345 0.0232 7.3656

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5837 -143.1817 -160.2781 14.0784 -0.0228 -1.0302

JOB |

Energies

Energy Value Units
SCF Done: -1075.34312685 Eh
Zero-point correction 0.433172 Eh
Thermal correction to Energy 0.458001 Eh
Thermal correction to Enthalpy 0.458945 Eh
Thermal correction to Gibbs Free Energy 0.377353 Eh
Sum of electronic and zero-point Energies -1074.909955 Eh
Sum of electronic and thermal Energies -1074.885126 Eh
Sum of electronic and thermal Enthalpies -1074.884182 Eh
Sum of electronic and thermal Free Energies -1074.965774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5349 3.3945 -0.1370 7.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9879 -138.7456 -160.2850 -11.4681 -0.2682 -0.5244

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