GENERAL INFO

Title: 000122211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92069
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: -1304.08024348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3088 0.1211 -3.8631 3.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2087 -173.1213 -184.8319 17.0453 20.8908 -0.4589

JOB |

Energies

Energy Value Units
SCF Done: -1304.08019801 Eh
Zero-point correction 0.498231 Eh
Thermal correction to Energy 0.525709 Eh
Thermal correction to Enthalpy 0.526653 Eh
Thermal correction to Gibbs Free Energy 0.439223 Eh
Sum of electronic and zero-point Energies -1303.581967 Eh
Sum of electronic and thermal Energies -1303.554489 Eh
Sum of electronic and thermal Enthalpies -1303.553545 Eh
Sum of electronic and thermal Free Energies -1303.640975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3357 -0.0164 -3.8626 3.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7975 -172.8935 -184.5781 17.8907 20.6416 -0.3131

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