GENERAL INFO

Title: 000023425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 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: -595.455633711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2089 -0.2590 -1.1203 1.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8327 -82.7549 -84.3814 -6.2380 3.3679 0.0159

JOB |

Energies

Energy Value Units
SCF Done: -595.455557707 Eh
Zero-point correction 0.242057 Eh
Thermal correction to Energy 0.255278 Eh
Thermal correction to Enthalpy 0.256222 Eh
Thermal correction to Gibbs Free Energy 0.200135 Eh
Sum of electronic and zero-point Energies -595.213501 Eh
Sum of electronic and thermal Energies -595.200280 Eh
Sum of electronic and thermal Enthalpies -595.199335 Eh
Sum of electronic and thermal Free Energies -595.255423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2480 0.1931 1.1258 1.1688

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9844 -83.0354 -84.0293 7.1059 1.3012 -0.3692

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