GENERAL INFO

Title: 000103485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 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: -1170.11018758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5834 -0.1628 0.7688 8.6193

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9544 -165.6302 -159.2782 -7.2464 2.9511 -7.3278

JOB |

Energies

Energy Value Units
SCF Done: -1170.11009985 Eh
Zero-point correction 0.407760 Eh
Thermal correction to Energy 0.433762 Eh
Thermal correction to Enthalpy 0.434706 Eh
Thermal correction to Gibbs Free Energy 0.346971 Eh
Sum of electronic and zero-point Energies -1169.702340 Eh
Sum of electronic and thermal Energies -1169.676338 Eh
Sum of electronic and thermal Enthalpies -1169.675394 Eh
Sum of electronic and thermal Free Energies -1169.763129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5838 -0.4660 -0.6171 8.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1331 -158.6454 -166.3216 7.5465 -0.6813 6.9679

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