GENERAL INFO

Title: 000159508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 29 N 1 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: -1287.82604148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9358 -0.2747 1.5598 3.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3120 -169.9640 -175.4192 -7.6554 7.5444 2.4738

JOB |

Energies

Energy Value Units
SCF Done: -1287.82598353 Eh
Zero-point correction 0.497423 Eh
Thermal correction to Energy 0.523340 Eh
Thermal correction to Enthalpy 0.524284 Eh
Thermal correction to Gibbs Free Energy 0.439150 Eh
Sum of electronic and zero-point Energies -1287.328561 Eh
Sum of electronic and thermal Energies -1287.302643 Eh
Sum of electronic and thermal Enthalpies -1287.301699 Eh
Sum of electronic and thermal Free Energies -1287.386833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7990 -0.6774 -1.6833 3.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1968 -172.3389 -176.7629 6.5418 8.3211 -3.8251

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