GENERAL INFO

Title: 000135844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 O 3
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: -1068.62941308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3909 1.4634 3.8131 4.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5566 -114.5477 -145.9122 -5.7704 12.0085 -4.3205

JOB |

Energies

Energy Value Units
SCF Done: -1068.62939350 Eh
Zero-point correction 0.329206 Eh
Thermal correction to Energy 0.351059 Eh
Thermal correction to Enthalpy 0.352003 Eh
Thermal correction to Gibbs Free Energy 0.275671 Eh
Sum of electronic and zero-point Energies -1068.300187 Eh
Sum of electronic and thermal Energies -1068.278335 Eh
Sum of electronic and thermal Enthalpies -1068.277390 Eh
Sum of electronic and thermal Free Energies -1068.353723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2901 1.6558 -3.7425 4.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5920 -114.7518 -146.0596 4.4855 11.1235 6.4563

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