GENERAL INFO

Title: 000154411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97711
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: -516.941216151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5041 -2.2263 -1.2786 2.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2018 -56.2818 -76.5467 4.5162 -5.1970 -0.9220

JOB |

Energies

Energy Value Units
SCF Done: -516.941214491 Eh
Zero-point correction 0.186668 Eh
Thermal correction to Energy 0.197297 Eh
Thermal correction to Enthalpy 0.198242 Eh
Thermal correction to Gibbs Free Energy 0.149647 Eh
Sum of electronic and zero-point Energies -516.754546 Eh
Sum of electronic and thermal Energies -516.743917 Eh
Sum of electronic and thermal Enthalpies -516.742973 Eh
Sum of electronic and thermal Free Energies -516.791568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3257 2.3526 1.0968 2.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2686 -57.2332 -76.5827 -4.5928 5.0428 -1.8278

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