GENERAL INFO

Title: 000288863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO
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: -789.311114089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3270 -3.5375 -0.7456 3.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8322 -114.1076 -116.8019 0.5262 -2.1107 -3.3249

JOB |

Energies

Energy Value Units
SCF Done: -789.311069575 Eh
Zero-point correction 0.339463 Eh
Thermal correction to Energy 0.356609 Eh
Thermal correction to Enthalpy 0.357553 Eh
Thermal correction to Gibbs Free Energy 0.294734 Eh
Sum of electronic and zero-point Energies -788.971607 Eh
Sum of electronic and thermal Energies -788.954460 Eh
Sum of electronic and thermal Enthalpies -788.953516 Eh
Sum of electronic and thermal Free Energies -789.016335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2628 3.4774 1.0096 3.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8007 -113.8604 -117.4035 -0.4786 1.4988 -3.1578

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