GENERAL INFO

Title: 000080620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -516.909220361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1123 4.6627 0.9159 4.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5362 -68.5220 -75.2590 14.3084 4.4524 -4.9478

JOB |

Energies

Energy Value Units
SCF Done: -516.909237023 Eh
Zero-point correction 0.184413 Eh
Thermal correction to Energy 0.195978 Eh
Thermal correction to Enthalpy 0.196922 Eh
Thermal correction to Gibbs Free Energy 0.144298 Eh
Sum of electronic and zero-point Energies -516.724824 Eh
Sum of electronic and thermal Energies -516.713260 Eh
Sum of electronic and thermal Enthalpies -516.712315 Eh
Sum of electronic and thermal Free Energies -516.764939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2150 -4.7265 0.4519 4.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5609 -69.6650 -73.4818 14.9320 -4.0083 3.5269

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