GENERAL INFO

Title: 000206358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H26N2O
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: -1151.40935888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1927 -1.3004 2.4889 3.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6506 -162.1591 -161.6199 11.8701 -10.0116 -3.6359

JOB |

Energies

Energy Value Units
SCF Done: -1151.40937716 Eh
Zero-point correction 0.447129 Eh
Thermal correction to Energy 0.471367 Eh
Thermal correction to Enthalpy 0.472312 Eh
Thermal correction to Gibbs Free Energy 0.389245 Eh
Sum of electronic and zero-point Energies -1150.962248 Eh
Sum of electronic and thermal Energies -1150.938010 Eh
Sum of electronic and thermal Enthalpies -1150.937066 Eh
Sum of electronic and thermal Free Energies -1151.020132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3628 -0.3951 2.6364 3.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8565 -165.3202 -160.9502 8.0953 -13.0328 -1.4785

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