GENERAL INFO

Title: 000046253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31415
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: -594.472475818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8496 -2.9904 0.7750 3.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5282 -80.5598 -78.2985 2.1084 -10.8338 7.7439

JOB |

Energies

Energy Value Units
SCF Done: -594.472413240 Eh
Zero-point correction 0.234112 Eh
Thermal correction to Energy 0.247633 Eh
Thermal correction to Enthalpy 0.248578 Eh
Thermal correction to Gibbs Free Energy 0.193758 Eh
Sum of electronic and zero-point Energies -594.238301 Eh
Sum of electronic and thermal Energies -594.224780 Eh
Sum of electronic and thermal Enthalpies -594.223836 Eh
Sum of electronic and thermal Free Energies -594.278656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7560 1.0749 2.9534 3.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5182 -80.1106 -79.3003 -11.0634 -1.4114 -7.3602

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