GENERAL INFO

Title: 000154569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 O 2
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: -993.495053235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9798 -1.4632 0.2621 2.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4805 -116.0079 -139.9326 -9.1396 1.4798 -4.4532

JOB |

Energies

Energy Value Units
SCF Done: -993.494996408 Eh
Zero-point correction 0.323824 Eh
Thermal correction to Energy 0.345097 Eh
Thermal correction to Enthalpy 0.346041 Eh
Thermal correction to Gibbs Free Energy 0.269651 Eh
Sum of electronic and zero-point Energies -993.171172 Eh
Sum of electronic and thermal Energies -993.149900 Eh
Sum of electronic and thermal Enthalpies -993.148956 Eh
Sum of electronic and thermal Free Energies -993.225345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1130 -1.2914 0.0062 2.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9767 -117.1837 -140.7344 -7.0686 -0.1184 -0.0020

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