GENERAL INFO

Title: 000058635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 30 N 2 O 1
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: -1229.92626821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6302 3.6825 0.2051 4.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6642 -173.0036 -162.8633 1.6332 2.1595 -0.8021

JOB |

Energies

Energy Value Units
SCF Done: -1229.92615315 Eh
Zero-point correction 0.502411 Eh
Thermal correction to Energy 0.528703 Eh
Thermal correction to Enthalpy 0.529647 Eh
Thermal correction to Gibbs Free Energy 0.442536 Eh
Sum of electronic and zero-point Energies -1229.423742 Eh
Sum of electronic and thermal Energies -1229.397450 Eh
Sum of electronic and thermal Enthalpies -1229.396506 Eh
Sum of electronic and thermal Free Energies -1229.483617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9502 1.6379 3.1262 4.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5107 -165.2404 -170.6633 -2.2281 -1.1553 -4.6385

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