GENERAL INFO

Title: 000154059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97909
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: -1150.47860280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9084 1.9498 1.6328 3.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1091 -162.1606 -151.0526 3.0551 7.8619 -1.7409

JOB |

Energies

Energy Value Units
SCF Done: -1150.47859973 Eh
Zero-point correction 0.443537 Eh
Thermal correction to Energy 0.466219 Eh
Thermal correction to Enthalpy 0.467163 Eh
Thermal correction to Gibbs Free Energy 0.388787 Eh
Sum of electronic and zero-point Energies -1150.035062 Eh
Sum of electronic and thermal Energies -1150.012381 Eh
Sum of electronic and thermal Enthalpies -1150.011437 Eh
Sum of electronic and thermal Free Energies -1150.089812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9867 0.2931 -2.4659 3.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1867 -157.0136 -156.4528 1.0351 8.5394 4.6630

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