GENERAL INFO

Title: 000208758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121850
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: -745.505193341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 4.2267 0.2115 4.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5933 -94.9830 -103.1172 0.8526 -0.9920 0.5022

JOB |

Energies

Energy Value Units
SCF Done: -745.505198227 Eh
Zero-point correction 0.235130 Eh
Thermal correction to Energy 0.250085 Eh
Thermal correction to Enthalpy 0.251029 Eh
Thermal correction to Gibbs Free Energy 0.191072 Eh
Sum of electronic and zero-point Energies -745.270068 Eh
Sum of electronic and thermal Energies -745.255114 Eh
Sum of electronic and thermal Enthalpies -745.254169 Eh
Sum of electronic and thermal Free Energies -745.314127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0928 -4.2308 0.0337 4.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5671 -95.7946 -103.1771 0.3209 -0.1220 0.0346

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