GENERAL INFO

Title: 000174764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 N 2 O 3
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: -1304.13161941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7173 3.4203 -2.9892 4.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1045 -179.7652 -180.4375 -15.2442 7.7984 6.5695

JOB |

Energies

Energy Value Units
SCF Done: -1304.13160249 Eh
Zero-point correction 0.499976 Eh
Thermal correction to Energy 0.526987 Eh
Thermal correction to Enthalpy 0.527932 Eh
Thermal correction to Gibbs Free Energy 0.439924 Eh
Sum of electronic and zero-point Energies -1303.631626 Eh
Sum of electronic and thermal Energies -1303.604615 Eh
Sum of electronic and thermal Enthalpies -1303.603671 Eh
Sum of electronic and thermal Free Energies -1303.691679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2378 4.2881 1.6449 4.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2742 -187.1999 -175.3156 13.0756 -0.5240 -5.2697

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