GENERAL INFO

Title: 000053390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -764.893865755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8391 -0.2216 2.3916 2.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6495 -102.6607 -106.1522 -8.9130 -5.1413 -3.0386

JOB |

Energies

Energy Value Units
SCF Done: -764.893895315 Eh
Zero-point correction 0.275411 Eh
Thermal correction to Energy 0.292030 Eh
Thermal correction to Enthalpy 0.292974 Eh
Thermal correction to Gibbs Free Energy 0.228688 Eh
Sum of electronic and zero-point Energies -764.618484 Eh
Sum of electronic and thermal Energies -764.601866 Eh
Sum of electronic and thermal Enthalpies -764.600921 Eh
Sum of electronic and thermal Free Energies -764.665207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9087 -0.1804 2.3696 2.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0228 -102.9486 -106.5266 -8.8124 -4.4984 -3.2233

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