GENERAL INFO

Title: 000258220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161174
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: -745.515687708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0939 3.9594 0.5707 4.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1630 -95.5278 -97.2199 2.5642 -5.4934 -10.1091

JOB |

Energies

Energy Value Units
SCF Done: -745.515669883 Eh
Zero-point correction 0.235047 Eh
Thermal correction to Energy 0.250027 Eh
Thermal correction to Enthalpy 0.250972 Eh
Thermal correction to Gibbs Free Energy 0.192110 Eh
Sum of electronic and zero-point Energies -745.280623 Eh
Sum of electronic and thermal Energies -745.265643 Eh
Sum of electronic and thermal Enthalpies -745.264698 Eh
Sum of electronic and thermal Free Energies -745.323560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0591 3.5519 1.8611 4.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0217 -89.6442 -103.5933 4.2979 -3.8643 -7.4818

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