GENERAL INFO

Title: 000062339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -518.121066322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1155 -0.0856 -0.2090 0.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6787 -61.5484 -75.3349 0.4023 2.0219 -0.2959

JOB |

Energies

Energy Value Units
SCF Done: -518.121056819 Eh
Zero-point correction 0.210846 Eh
Thermal correction to Energy 0.221061 Eh
Thermal correction to Enthalpy 0.222006 Eh
Thermal correction to Gibbs Free Energy 0.174634 Eh
Sum of electronic and zero-point Energies -517.910211 Eh
Sum of electronic and thermal Energies -517.899995 Eh
Sum of electronic and thermal Enthalpies -517.899051 Eh
Sum of electronic and thermal Free Energies -517.946423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1143 0.0764 -0.2133 0.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6290 -61.5580 -75.3459 0.4215 -2.0232 -0.3485

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