GENERAL INFO

Title: 000254180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157605
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: -745.515642553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8283 -1.3208 3.3198 3.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3721 -99.5709 -98.8433 3.9837 13.5326 3.5847

JOB |

Energies

Energy Value Units
SCF Done: -745.515643205 Eh
Zero-point correction 0.235539 Eh
Thermal correction to Energy 0.250690 Eh
Thermal correction to Enthalpy 0.251634 Eh
Thermal correction to Gibbs Free Energy 0.192999 Eh
Sum of electronic and zero-point Energies -745.280104 Eh
Sum of electronic and thermal Energies -745.264954 Eh
Sum of electronic and thermal Enthalpies -745.264009 Eh
Sum of electronic and thermal Free Energies -745.322645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6741 -3.5814 0.4125 3.6676

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7929 -101.5320 -98.4704 11.1672 6.2213 2.9346

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