GENERAL INFO

Title: 000148574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -594.486027078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5036 -0.0744 -0.9569 1.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1342 -83.0573 -81.2176 1.7046 -11.2988 -1.9160

JOB |

Energies

Energy Value Units
SCF Done: -594.486037257 Eh
Zero-point correction 0.232021 Eh
Thermal correction to Energy 0.246584 Eh
Thermal correction to Enthalpy 0.247528 Eh
Thermal correction to Gibbs Free Energy 0.191169 Eh
Sum of electronic and zero-point Energies -594.254016 Eh
Sum of electronic and thermal Energies -594.239453 Eh
Sum of electronic and thermal Enthalpies -594.238509 Eh
Sum of electronic and thermal Free Energies -594.294868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4947 -0.1816 -0.9469 1.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7045 -83.5254 -81.1001 -0.3983 -11.1242 -1.2738

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