GENERAL INFO

Title: 000030974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 2 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: -1226.52325661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5330 -0.1500 -0.0998 0.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7127 -163.5494 -156.5017 -6.3692 -0.0258 -4.4175

JOB |

Energies

Energy Value Units
SCF Done: -1226.52316836 Eh
Zero-point correction 0.451087 Eh
Thermal correction to Energy 0.474951 Eh
Thermal correction to Enthalpy 0.475895 Eh
Thermal correction to Gibbs Free Energy 0.394959 Eh
Sum of electronic and zero-point Energies -1226.072081 Eh
Sum of electronic and thermal Energies -1226.048217 Eh
Sum of electronic and thermal Enthalpies -1226.047273 Eh
Sum of electronic and thermal Free Energies -1226.128209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5344 0.1311 -0.1174 0.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7723 -162.2443 -157.6462 -6.1611 0.8388 5.1138

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