GENERAL INFO

Title: 000153918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 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: -1150.48978261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1549 6.9443 -0.5532 6.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1752 -145.5960 -165.8389 -28.9778 4.9732 8.8356

JOB |

Energies

Energy Value Units
SCF Done: -1150.48972268 Eh
Zero-point correction 0.438270 Eh
Thermal correction to Energy 0.463712 Eh
Thermal correction to Enthalpy 0.464656 Eh
Thermal correction to Gibbs Free Energy 0.380485 Eh
Sum of electronic and zero-point Energies -1150.051453 Eh
Sum of electronic and thermal Energies -1150.026010 Eh
Sum of electronic and thermal Enthalpies -1150.025066 Eh
Sum of electronic and thermal Free Energies -1150.109238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5201 6.7854 1.4948 6.9676

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8862 -141.6746 -167.6636 25.0446 8.8119 -5.1440

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