GENERAL INFO

Title: 000018622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 1
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: -763.714983136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4810 -1.7793 -2.9040 3.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3754 -88.4366 -110.0011 -0.5250 0.0811 5.3620

JOB |

Energies

Energy Value Units
SCF Done: -763.714997196 Eh
Zero-point correction 0.255716 Eh
Thermal correction to Energy 0.270402 Eh
Thermal correction to Enthalpy 0.271347 Eh
Thermal correction to Gibbs Free Energy 0.212607 Eh
Sum of electronic and zero-point Energies -763.459281 Eh
Sum of electronic and thermal Energies -763.444595 Eh
Sum of electronic and thermal Enthalpies -763.443651 Eh
Sum of electronic and thermal Free Energies -763.502390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0112 1.6355 -3.0255 3.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2900 -89.3967 -109.3775 1.1157 -0.3218 -6.4480

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