GENERAL INFO

Title: 000018289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -745.519596987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2179 0.6215 1.0571 1.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7816 -98.1329 -93.7937 -4.5582 -0.2359 -2.8051

JOB |

Energies

Energy Value Units
SCF Done: -745.519589456 Eh
Zero-point correction 0.235175 Eh
Thermal correction to Energy 0.250146 Eh
Thermal correction to Enthalpy 0.251090 Eh
Thermal correction to Gibbs Free Energy 0.192045 Eh
Sum of electronic and zero-point Energies -745.284415 Eh
Sum of electronic and thermal Energies -745.269443 Eh
Sum of electronic and thermal Enthalpies -745.268499 Eh
Sum of electronic and thermal Free Energies -745.327545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2721 -0.5871 -1.0122 1.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8790 -97.8981 -93.9035 4.7312 0.6010 -2.6603

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