GENERAL INFO

Title: 000008617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -669.434886163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5222 -2.2405 0.9580 2.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3688 -75.0193 -96.2871 -6.3776 -8.3043 3.6306

JOB |

Energies

Energy Value Units
SCF Done: -669.434888746 Eh
Zero-point correction 0.224763 Eh
Thermal correction to Energy 0.238447 Eh
Thermal correction to Enthalpy 0.239391 Eh
Thermal correction to Gibbs Free Energy 0.181245 Eh
Sum of electronic and zero-point Energies -669.210126 Eh
Sum of electronic and thermal Energies -669.196441 Eh
Sum of electronic and thermal Enthalpies -669.195497 Eh
Sum of electronic and thermal Free Energies -669.253644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6159 2.2934 -0.7561 2.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2774 -76.3679 -95.7860 6.0176 8.5736 5.0188

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