GENERAL INFO

Title: 000024173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -518.480495336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3838 -1.3530 -0.0048 11.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7147 -55.2964 -66.5978 -9.0521 -0.0169 0.0603

JOB |

Energies

Energy Value Units
SCF Done: -518.480493305 Eh
Zero-point correction 0.220659 Eh
Thermal correction to Energy 0.232638 Eh
Thermal correction to Enthalpy 0.233583 Eh
Thermal correction to Gibbs Free Energy 0.183050 Eh
Sum of electronic and zero-point Energies -518.259834 Eh
Sum of electronic and thermal Energies -518.247855 Eh
Sum of electronic and thermal Enthalpies -518.246911 Eh
Sum of electronic and thermal Free Energies -518.297443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6481 -1.4936 -0.0022 10.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8796 -55.4220 -66.5982 9.0650 0.0233 -0.0102

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