GENERAL INFO

Title: 000013446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -670.364988236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2229 -3.1204 1.0978 3.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5912 -98.3451 -87.9744 -3.8954 0.5097 -2.7247

JOB |

Energies

Energy Value Units
SCF Done: -670.364955437 Eh
Zero-point correction 0.231900 Eh
Thermal correction to Energy 0.245664 Eh
Thermal correction to Enthalpy 0.246609 Eh
Thermal correction to Gibbs Free Energy 0.189607 Eh
Sum of electronic and zero-point Energies -670.133056 Eh
Sum of electronic and thermal Energies -670.119291 Eh
Sum of electronic and thermal Enthalpies -670.118347 Eh
Sum of electronic and thermal Free Energies -670.175348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1587 -3.3070 -0.1763 3.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5275 -96.1164 -90.2262 3.9827 -0.8426 5.0346

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