GENERAL INFO

Title: 000001224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 31 N 1 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: -1099.73788695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9776 0.9929 0.5581 1.5010

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0354 -160.1289 -159.5944 -10.1702 -2.9561 3.5839

JOB |

Energies

Energy Value Units
SCF Done: -1099.73782673 Eh
Zero-point correction 0.498793 Eh
Thermal correction to Energy 0.522623 Eh
Thermal correction to Enthalpy 0.523567 Eh
Thermal correction to Gibbs Free Energy 0.447404 Eh
Sum of electronic and zero-point Energies -1099.239033 Eh
Sum of electronic and thermal Energies -1099.215204 Eh
Sum of electronic and thermal Enthalpies -1099.214259 Eh
Sum of electronic and thermal Free Energies -1099.290423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0031 -0.9475 0.5902 1.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8163 -160.9795 -159.3739 -9.3700 3.3345 -3.5550

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