GENERAL INFO

Title: 000277276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O3
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: -1068.67751084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5171 1.3097 -2.8681 4.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2799 -139.9662 -147.0160 -9.6996 -15.2215 2.0445

JOB |

Energies

Energy Value Units
SCF Done: -1068.67750751 Eh
Zero-point correction 0.330598 Eh
Thermal correction to Energy 0.351253 Eh
Thermal correction to Enthalpy 0.352197 Eh
Thermal correction to Gibbs Free Energy 0.280935 Eh
Sum of electronic and zero-point Energies -1068.346910 Eh
Sum of electronic and thermal Energies -1068.326254 Eh
Sum of electronic and thermal Enthalpies -1068.325310 Eh
Sum of electronic and thermal Free Energies -1068.396573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4817 0.5545 -3.1323 4.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8435 -140.0976 -147.3499 -12.9805 -11.8100 0.0455

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