GENERAL INFO

Title: 000085929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 1
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: -789.233227919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7701 1.1405 -1.5758 2.0922

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9832 -108.5506 -110.7469 6.7011 -3.4748 -2.5277

JOB |

Energies

Energy Value Units
SCF Done: -789.233220430 Eh
Zero-point correction 0.336823 Eh
Thermal correction to Energy 0.354489 Eh
Thermal correction to Enthalpy 0.355434 Eh
Thermal correction to Gibbs Free Energy 0.293042 Eh
Sum of electronic and zero-point Energies -788.896398 Eh
Sum of electronic and thermal Energies -788.878731 Eh
Sum of electronic and thermal Enthalpies -788.877787 Eh
Sum of electronic and thermal Free Energies -788.940178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7445 -1.2366 1.5149 2.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1375 -108.0905 -110.9622 -6.8680 2.9710 -2.5725

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