GENERAL INFO

Title: 000180169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 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: -1169.14131464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1538 -1.7849 0.9676 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9258 -146.3533 -156.1487 9.2087 -0.6059 9.3170

JOB |

Energies

Energy Value Units
SCF Done: -1169.14128716 Eh
Zero-point correction 0.401599 Eh
Thermal correction to Energy 0.426519 Eh
Thermal correction to Enthalpy 0.427464 Eh
Thermal correction to Gibbs Free Energy 0.343527 Eh
Sum of electronic and zero-point Energies -1168.739688 Eh
Sum of electronic and thermal Energies -1168.714768 Eh
Sum of electronic and thermal Enthalpies -1168.713824 Eh
Sum of electronic and thermal Free Energies -1168.797760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8298 -1.9522 0.9763 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8440 -143.8474 -155.7805 7.5105 -1.9324 8.8698

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