GENERAL INFO

Title: 000064443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 31 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: -1212.94602113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3938 -0.1640 0.7008 1.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8888 -165.1083 -164.0394 -2.6402 -4.1980 -2.3614

JOB |

Energies

Energy Value Units
SCF Done: -1212.94594668 Eh
Zero-point correction 0.509629 Eh
Thermal correction to Energy 0.535110 Eh
Thermal correction to Enthalpy 0.536054 Eh
Thermal correction to Gibbs Free Energy 0.451396 Eh
Sum of electronic and zero-point Energies -1212.436318 Eh
Sum of electronic and thermal Energies -1212.410836 Eh
Sum of electronic and thermal Enthalpies -1212.409892 Eh
Sum of electronic and thermal Free Energies -1212.494550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4300 0.3219 0.5578 1.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2257 -163.0500 -166.1651 -0.5572 4.7628 2.3587

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