GENERAL INFO

Title: 000051034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 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: -1210.54107641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2493 -0.1684 -4.2008 6.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0923 -167.3724 -170.9734 -4.7202 -17.7838 -3.6848

JOB |

Energies

Energy Value Units
SCF Done: -1210.54108247 Eh
Zero-point correction 0.457587 Eh
Thermal correction to Energy 0.485575 Eh
Thermal correction to Enthalpy 0.486519 Eh
Thermal correction to Gibbs Free Energy 0.394198 Eh
Sum of electronic and zero-point Energies -1210.083495 Eh
Sum of electronic and thermal Energies -1210.055508 Eh
Sum of electronic and thermal Enthalpies -1210.054563 Eh
Sum of electronic and thermal Free Energies -1210.146885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3295 3.7504 1.6624 6.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4831 -166.7405 -170.1178 -15.1448 -12.9716 -3.3686

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