GENERAL INFO

Title: 000047345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1208.31555664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7595 -2.3686 -3.7688 4.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0454 -157.2079 -170.1798 -4.2179 -6.1254 -8.3377

JOB |

Energies

Energy Value Units
SCF Done: -1208.31551165 Eh
Zero-point correction 0.423741 Eh
Thermal correction to Energy 0.452065 Eh
Thermal correction to Enthalpy 0.453009 Eh
Thermal correction to Gibbs Free Energy 0.359869 Eh
Sum of electronic and zero-point Energies -1207.891771 Eh
Sum of electronic and thermal Energies -1207.863446 Eh
Sum of electronic and thermal Enthalpies -1207.862502 Eh
Sum of electronic and thermal Free Energies -1207.955643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8460 1.9857 3.2950 4.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0423 -165.2012 -164.0972 1.3964 -0.8664 -11.9056

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