GENERAL INFO

Title: 000034568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28095
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: -839.981255695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7362 -1.3496 0.0111 1.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5723 -98.2449 -116.5038 -16.3573 0.8766 -0.5689

JOB |

Energies

Energy Value Units
SCF Done: -839.981249330 Eh
Zero-point correction 0.276146 Eh
Thermal correction to Energy 0.294683 Eh
Thermal correction to Enthalpy 0.295627 Eh
Thermal correction to Gibbs Free Energy 0.227030 Eh
Sum of electronic and zero-point Energies -839.705103 Eh
Sum of electronic and thermal Energies -839.686567 Eh
Sum of electronic and thermal Enthalpies -839.685622 Eh
Sum of electronic and thermal Free Energies -839.754220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7289 -1.3536 -0.0097 1.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1752 -98.2824 -116.5300 -16.0697 -0.0899 -0.0425

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