GENERAL INFO

Title: 000258240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O
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: -842.210472739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2849 2.7971 1.5960 3.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2176 -118.6284 -116.9742 15.0203 2.3550 -6.1350

JOB |

Energies

Energy Value Units
SCF Done: -842.210410837 Eh
Zero-point correction 0.312360 Eh
Thermal correction to Energy 0.329413 Eh
Thermal correction to Enthalpy 0.330357 Eh
Thermal correction to Gibbs Free Energy 0.265539 Eh
Sum of electronic and zero-point Energies -841.898051 Eh
Sum of electronic and thermal Energies -841.880998 Eh
Sum of electronic and thermal Enthalpies -841.880054 Eh
Sum of electronic and thermal Free Energies -841.944872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2914 -3.0611 0.9974 3.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7127 -121.4374 -114.5649 15.4022 0.9860 4.5819

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