GENERAL INFO

Title: 000217944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO
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: -984.367556860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4441 -0.9628 0.4168 1.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3016 -132.7894 -142.7284 -3.1578 3.0985 1.0323

JOB |

Energies

Energy Value Units
SCF Done: -984.367504053 Eh
Zero-point correction 0.455009 Eh
Thermal correction to Energy 0.478327 Eh
Thermal correction to Enthalpy 0.479271 Eh
Thermal correction to Gibbs Free Energy 0.399505 Eh
Sum of electronic and zero-point Energies -983.912495 Eh
Sum of electronic and thermal Energies -983.889177 Eh
Sum of electronic and thermal Enthalpies -983.888233 Eh
Sum of electronic and thermal Free Energies -983.967999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4910 -0.9446 -0.4059 1.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8080 -133.1553 -142.8301 3.3634 2.9700 -1.2602

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