GENERAL INFO

Title: 000098171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62106
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: -745.484271992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1109 2.1809 -0.0852 3.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3262 -107.3425 -103.0918 3.1329 -0.1614 0.4086

JOB |

Energies

Energy Value Units
SCF Done: -745.484270812 Eh
Zero-point correction 0.231931 Eh
Thermal correction to Energy 0.248596 Eh
Thermal correction to Enthalpy 0.249540 Eh
Thermal correction to Gibbs Free Energy 0.184756 Eh
Sum of electronic and zero-point Energies -745.252340 Eh
Sum of electronic and thermal Energies -745.235675 Eh
Sum of electronic and thermal Enthalpies -745.234731 Eh
Sum of electronic and thermal Free Energies -745.299514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1007 -2.1968 0.0339 3.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1443 -107.4574 -103.0600 2.5654 -0.0342 -0.1714

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