GENERAL INFO

Title: 000117621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 N 3 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: -1319.96869906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3128 -4.3331 -0.0275 4.3445

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5720 -160.3529 -184.6353 -0.7303 -1.7916 -1.1970

JOB |

Energies

Energy Value Units
SCF Done: -1319.96873176 Eh
Zero-point correction 0.471106 Eh
Thermal correction to Energy 0.499283 Eh
Thermal correction to Enthalpy 0.500227 Eh
Thermal correction to Gibbs Free Energy 0.409640 Eh
Sum of electronic and zero-point Energies -1319.497626 Eh
Sum of electronic and thermal Energies -1319.469449 Eh
Sum of electronic and thermal Enthalpies -1319.468504 Eh
Sum of electronic and thermal Free Energies -1319.559092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6117 -4.2979 -0.1641 4.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7107 -161.8889 -184.3850 0.0013 -2.1690 2.4771

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