GENERAL INFO

Title: 000209306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -880.307208743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1343 3.8182 -1.7174 4.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6735 -120.9991 -121.1057 -11.2188 12.1086 -0.0920

JOB |

Energies

Energy Value Units
SCF Done: -880.307242312 Eh
Zero-point correction 0.320722 Eh
Thermal correction to Energy 0.337508 Eh
Thermal correction to Enthalpy 0.338453 Eh
Thermal correction to Gibbs Free Energy 0.276884 Eh
Sum of electronic and zero-point Energies -879.986520 Eh
Sum of electronic and thermal Energies -879.969734 Eh
Sum of electronic and thermal Enthalpies -879.968790 Eh
Sum of electronic and thermal Free Energies -880.030359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7648 -3.5654 -1.7287 4.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0661 -116.5774 -121.9904 -12.1880 -11.3984 1.8171

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