GENERAL INFO

Title: 000018229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -689.994005446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2408 2.1416 1.2969 2.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6162 -102.4318 -97.1999 -6.4571 0.5572 -2.6620

JOB |

Energies

Energy Value Units
SCF Done: -689.993975949 Eh
Zero-point correction 0.287812 Eh
Thermal correction to Energy 0.303145 Eh
Thermal correction to Enthalpy 0.304089 Eh
Thermal correction to Gibbs Free Energy 0.243983 Eh
Sum of electronic and zero-point Energies -689.706164 Eh
Sum of electronic and thermal Energies -689.690831 Eh
Sum of electronic and thermal Enthalpies -689.689886 Eh
Sum of electronic and thermal Free Energies -689.749993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0752 -2.3488 1.0655 2.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3111 -103.5557 -96.8091 -4.4187 -1.2189 1.8743

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