GENERAL INFO

Title: 000027673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18371
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: -516.975874339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0865 4.6229 0.0070 4.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8560 -68.5439 -72.9698 -8.5196 -0.0174 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -516.975893699 Eh
Zero-point correction 0.186883 Eh
Thermal correction to Energy 0.196523 Eh
Thermal correction to Enthalpy 0.197467 Eh
Thermal correction to Gibbs Free Energy 0.151767 Eh
Sum of electronic and zero-point Energies -516.789011 Eh
Sum of electronic and thermal Energies -516.779371 Eh
Sum of electronic and thermal Enthalpies -516.778427 Eh
Sum of electronic and thermal Free Energies -516.824127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0582 4.6233 0.0070 4.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3387 -69.3832 -72.9699 -7.9009 -0.0161 -0.0200

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