GENERAL INFO

Title: 000219802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO2
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: -745.486776111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3220 -3.4796 -1.8268 4.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1778 -88.3393 -98.8324 -0.6062 -7.1138 8.4305

JOB |

Energies

Energy Value Units
SCF Done: -745.486777159 Eh
Zero-point correction 0.233828 Eh
Thermal correction to Energy 0.248986 Eh
Thermal correction to Enthalpy 0.249930 Eh
Thermal correction to Gibbs Free Energy 0.190364 Eh
Sum of electronic and zero-point Energies -745.252949 Eh
Sum of electronic and thermal Energies -745.237791 Eh
Sum of electronic and thermal Enthalpies -745.236847 Eh
Sum of electronic and thermal Free Energies -745.296413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6043 3.7097 -0.5409 4.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4791 -83.4818 -103.7980 -3.2350 4.4043 -3.0444

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