GENERAL INFO

Title: 000213989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO
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: -865.393725779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3775 -2.7771 0.4146 2.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8258 -129.7931 -120.6435 -0.9218 5.3642 11.1460

JOB |

Energies

Energy Value Units
SCF Done: -865.393753557 Eh
Zero-point correction 0.350112 Eh
Thermal correction to Energy 0.369494 Eh
Thermal correction to Enthalpy 0.370438 Eh
Thermal correction to Gibbs Free Energy 0.302185 Eh
Sum of electronic and zero-point Energies -865.043641 Eh
Sum of electronic and thermal Energies -865.024260 Eh
Sum of electronic and thermal Enthalpies -865.023315 Eh
Sum of electronic and thermal Free Energies -865.091569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2305 2.5388 -0.2456 2.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7208 -128.6146 -119.4559 5.7643 -8.1345 8.2293

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