GENERAL INFO

Title: 000034567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -839.980162061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2949 0.7356 1.6567 1.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9650 -113.3193 -100.4547 6.8179 13.4986 7.1648

JOB |

Energies

Energy Value Units
SCF Done: -839.980146764 Eh
Zero-point correction 0.276354 Eh
Thermal correction to Energy 0.294714 Eh
Thermal correction to Enthalpy 0.295658 Eh
Thermal correction to Gibbs Free Energy 0.228273 Eh
Sum of electronic and zero-point Energies -839.703793 Eh
Sum of electronic and thermal Energies -839.685433 Eh
Sum of electronic and thermal Enthalpies -839.684489 Eh
Sum of electronic and thermal Free Energies -839.751873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2966 -1.8123 -0.0185 1.8365

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0179 -96.3346 -116.5477 14.8291 0.1662 -0.0571

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