GENERAL INFO

Title: 000267114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O
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: -918.338890445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2130 -1.3735 0.1856 1.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3375 -139.3472 -108.3679 -7.6388 20.8820 -1.5397

JOB |

Energies

Energy Value Units
SCF Done: -918.338840102 Eh
Zero-point correction 0.323366 Eh
Thermal correction to Energy 0.341776 Eh
Thermal correction to Enthalpy 0.342721 Eh
Thermal correction to Gibbs Free Energy 0.277003 Eh
Sum of electronic and zero-point Energies -918.015474 Eh
Sum of electronic and thermal Energies -917.997064 Eh
Sum of electronic and thermal Enthalpies -917.996120 Eh
Sum of electronic and thermal Free Energies -918.061837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2998 -1.3447 0.2643 1.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0941 -137.7871 -112.8349 -8.9012 21.5075 -1.4003

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