GENERAL INFO

Title: 000071157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -803.242598613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1205 -0.8582 0.7924 4.2829

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9124 -111.5020 -109.2640 -4.0544 -4.1731 -10.6462

JOB |

Energies

Energy Value Units
SCF Done: -803.242573719 Eh
Zero-point correction 0.297488 Eh
Thermal correction to Energy 0.314870 Eh
Thermal correction to Enthalpy 0.315814 Eh
Thermal correction to Gibbs Free Energy 0.251662 Eh
Sum of electronic and zero-point Energies -802.945086 Eh
Sum of electronic and thermal Energies -802.927704 Eh
Sum of electronic and thermal Enthalpies -802.926760 Eh
Sum of electronic and thermal Free Energies -802.990912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1334 0.9287 -0.6262 4.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2532 -104.7596 -114.9581 2.4819 6.5582 -9.4324

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