GENERAL INFO

Title: 000063061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1211.67725857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2254 -0.3069 2.2247 3.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8470 -166.4233 -168.1570 6.3336 2.4375 -1.9990

JOB |

Energies

Energy Value Units
SCF Done: -1211.67726780 Eh
Zero-point correction 0.480118 Eh
Thermal correction to Energy 0.508255 Eh
Thermal correction to Enthalpy 0.509199 Eh
Thermal correction to Gibbs Free Energy 0.418319 Eh
Sum of electronic and zero-point Energies -1211.197149 Eh
Sum of electronic and thermal Energies -1211.169013 Eh
Sum of electronic and thermal Enthalpies -1211.168069 Eh
Sum of electronic and thermal Free Energies -1211.258949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2378 0.4630 -2.1847 3.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0582 -165.1356 -167.7786 -7.9280 -3.0375 -1.3795

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