GENERAL INFO

Title: 000059836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37487
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: -594.463965655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5621 0.5674 0.1544 2.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6363 -65.8641 -83.2053 5.3012 -1.7082 -0.0217

JOB |

Energies

Energy Value Units
SCF Done: -594.463963447 Eh
Zero-point correction 0.233368 Eh
Thermal correction to Energy 0.247660 Eh
Thermal correction to Enthalpy 0.248604 Eh
Thermal correction to Gibbs Free Energy 0.192366 Eh
Sum of electronic and zero-point Energies -594.230596 Eh
Sum of electronic and thermal Energies -594.216303 Eh
Sum of electronic and thermal Enthalpies -594.215359 Eh
Sum of electronic and thermal Free Energies -594.271598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5801 -0.4773 0.1602 2.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6986 -65.4669 -83.2008 5.4661 1.7430 0.0929

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