GENERAL INFO

Title: 000057015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36159
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: -1211.72745622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2128 -0.2402 0.8449 0.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1013 -163.8611 -161.2684 -2.6618 -2.8601 1.7549

JOB |

Energies

Energy Value Units
SCF Done: -1211.72749737 Eh
Zero-point correction 0.482235 Eh
Thermal correction to Energy 0.510041 Eh
Thermal correction to Enthalpy 0.510985 Eh
Thermal correction to Gibbs Free Energy 0.418948 Eh
Sum of electronic and zero-point Energies -1211.245263 Eh
Sum of electronic and thermal Energies -1211.217457 Eh
Sum of electronic and thermal Enthalpies -1211.216512 Eh
Sum of electronic and thermal Free Energies -1211.308549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0936 -0.4019 -0.8042 0.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6806 -165.2277 -160.3625 2.2762 -3.1800 -0.8889

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