GENERAL INFO

Title: 000247743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H31NO
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: -1137.80099260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1043 1.1843 1.5505 2.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6368 -160.4465 -170.9042 -12.1409 15.6040 0.3571

JOB |

Energies

Energy Value Units
SCF Done: -1137.80099807 Eh
Zero-point correction 0.505610 Eh
Thermal correction to Energy 0.529539 Eh
Thermal correction to Enthalpy 0.530484 Eh
Thermal correction to Gibbs Free Energy 0.454301 Eh
Sum of electronic and zero-point Energies -1137.295388 Eh
Sum of electronic and thermal Energies -1137.271459 Eh
Sum of electronic and thermal Enthalpies -1137.270514 Eh
Sum of electronic and thermal Free Energies -1137.346697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1120 1.1834 1.5456 2.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0401 -160.5189 -170.9369 -12.4707 15.3186 0.4163

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