GENERAL INFO

Title: 000145543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 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: -1226.78412622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0113 1.0564 0.3755 4.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6656 -167.3222 -167.6489 -24.4911 -15.3700 1.1972

JOB |

Energies

Energy Value Units
SCF Done: -1226.78409444 Eh
Zero-point correction 0.458274 Eh
Thermal correction to Energy 0.487735 Eh
Thermal correction to Enthalpy 0.488679 Eh
Thermal correction to Gibbs Free Energy 0.390553 Eh
Sum of electronic and zero-point Energies -1226.325820 Eh
Sum of electronic and thermal Energies -1226.296359 Eh
Sum of electronic and thermal Enthalpies -1226.295415 Eh
Sum of electronic and thermal Free Energies -1226.393541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0376 -1.0170 0.0787 4.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2409 -165.3170 -168.6716 29.6188 0.7469 -0.1568

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