GENERAL INFO

Title: 000192846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1174.07615664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.5380 -0.7876 -0.6908 19.5661

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9966 -146.0894 -146.2160 -2.9939 -7.9418 -5.9813

JOB |

Energies

Energy Value Units
SCF Done: -1174.07607308 Eh
Zero-point correction 0.496491 Eh
Thermal correction to Energy 0.519956 Eh
Thermal correction to Enthalpy 0.520900 Eh
Thermal correction to Gibbs Free Energy 0.443087 Eh
Sum of electronic and zero-point Energies -1173.579582 Eh
Sum of electronic and thermal Energies -1173.556117 Eh
Sum of electronic and thermal Enthalpies -1173.555173 Eh
Sum of electronic and thermal Free Energies -1173.632986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.7237 0.7917 -0.3555 18.7439

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0113 -142.9288 -149.9240 -1.6304 4.8705 4.9376

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