GENERAL INFO

Title: 000174258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1208.31854388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 0.1974 -1.2453 1.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0317 -61.1691 -167.3812 -6.5111 18.7360 -0.8174

JOB |

Energies

Energy Value Units
SCF Done: -1208.31858094 Eh
Zero-point correction 0.496232 Eh
Thermal correction to Energy 0.525229 Eh
Thermal correction to Enthalpy 0.526173 Eh
Thermal correction to Gibbs Free Energy 0.434916 Eh
Sum of electronic and zero-point Energies -1207.822349 Eh
Sum of electronic and thermal Energies -1207.793352 Eh
Sum of electronic and thermal Enthalpies -1207.792408 Eh
Sum of electronic and thermal Free Energies -1207.883665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0705 0.0003 1.1521 1.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4677 -62.5876 -169.5815 1.7654 -8.0796 0.0360

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