GENERAL INFO

Title: 000131705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1174.89808858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1893 0.0662 -1.5549 4.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1319 -163.3772 -165.7963 36.3759 5.9141 -1.9642

JOB |

Energies

Energy Value Units
SCF Done: -1174.89809728 Eh
Zero-point correction 0.504616 Eh
Thermal correction to Energy 0.529284 Eh
Thermal correction to Enthalpy 0.530228 Eh
Thermal correction to Gibbs Free Energy 0.451297 Eh
Sum of electronic and zero-point Energies -1174.393481 Eh
Sum of electronic and thermal Energies -1174.368813 Eh
Sum of electronic and thermal Enthalpies -1174.367869 Eh
Sum of electronic and thermal Free Energies -1174.446800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1702 0.0250 -1.6079 4.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1899 -163.9936 -165.4858 37.1378 3.8468 -1.5605

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