GENERAL INFO

Title: 000005376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 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: -1136.55198555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8223 -0.6901 0.1760 1.9565

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3653 -160.4443 -164.0551 -3.2688 -4.1368 3.4434

JOB |

Energies

Energy Value Units
SCF Done: -1136.55199617 Eh
Zero-point correction 0.476510 Eh
Thermal correction to Energy 0.503823 Eh
Thermal correction to Enthalpy 0.504768 Eh
Thermal correction to Gibbs Free Energy 0.415786 Eh
Sum of electronic and zero-point Energies -1136.075486 Eh
Sum of electronic and thermal Energies -1136.048173 Eh
Sum of electronic and thermal Enthalpies -1136.047229 Eh
Sum of electronic and thermal Free Energies -1136.136210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8538 0.5945 -0.2019 1.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8613 -160.6172 -164.2220 2.1237 4.1014 3.1770

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