GENERAL INFO

Title: 000045781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -555.587581252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3577 0.5876 -0.0074 3.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2496 -50.3978 -68.3331 9.7692 0.3296 0.2757

JOB |

Energies

Energy Value Units
SCF Done: -555.587596294 Eh
Zero-point correction 0.219540 Eh
Thermal correction to Energy 0.231627 Eh
Thermal correction to Enthalpy 0.232571 Eh
Thermal correction to Gibbs Free Energy 0.183043 Eh
Sum of electronic and zero-point Energies -555.368056 Eh
Sum of electronic and thermal Energies -555.355970 Eh
Sum of electronic and thermal Enthalpies -555.355025 Eh
Sum of electronic and thermal Free Energies -555.404553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8605 0.7490 -0.0005 2.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4446 -50.7952 -68.3389 9.3955 0.0003 -0.0027

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