GENERAL INFO

Title: 000049736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 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: -1170.32044216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2256 -4.2258 -0.8945 4.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7260 -171.1520 -162.0642 5.7667 -2.2638 -4.6395

JOB |

Energies

Energy Value Units
SCF Done: -1170.32037061 Eh
Zero-point correction 0.426748 Eh
Thermal correction to Energy 0.451127 Eh
Thermal correction to Enthalpy 0.452071 Eh
Thermal correction to Gibbs Free Energy 0.372034 Eh
Sum of electronic and zero-point Energies -1169.893623 Eh
Sum of electronic and thermal Energies -1169.869243 Eh
Sum of electronic and thermal Enthalpies -1169.868299 Eh
Sum of electronic and thermal Free Energies -1169.948337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5283 3.4413 -1.3870 4.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7518 -168.4501 -163.4845 -11.9561 1.9463 5.4002

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