GENERAL INFO

Title: 000063060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44056
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: -1211.63535212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6436 -0.5705 3.3787 4.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1358 -164.8481 -178.5190 1.5339 -23.0053 -6.6818

JOB |

Energies

Energy Value Units
SCF Done: -1211.63532904 Eh
Zero-point correction 0.480979 Eh
Thermal correction to Energy 0.508948 Eh
Thermal correction to Enthalpy 0.509892 Eh
Thermal correction to Gibbs Free Energy 0.419982 Eh
Sum of electronic and zero-point Energies -1211.154350 Eh
Sum of electronic and thermal Energies -1211.126381 Eh
Sum of electronic and thermal Enthalpies -1211.125437 Eh
Sum of electronic and thermal Free Energies -1211.215347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5585 -0.4170 -3.4655 4.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5981 -165.5286 -176.6020 0.1983 -23.5427 6.7104

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