GENERAL INFO

Title: 000068230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40570
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: -745.548376111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1411 -3.8607 -0.0012 3.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1482 -109.0131 -102.6981 5.6159 -0.0009 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -745.548310124 Eh
Zero-point correction 0.236005 Eh
Thermal correction to Energy 0.249411 Eh
Thermal correction to Enthalpy 0.250355 Eh
Thermal correction to Gibbs Free Energy 0.197052 Eh
Sum of electronic and zero-point Energies -745.312305 Eh
Sum of electronic and thermal Energies -745.298899 Eh
Sum of electronic and thermal Enthalpies -745.297955 Eh
Sum of electronic and thermal Free Energies -745.351258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1051 -3.8619 0.0012 3.8634

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5981 -109.8092 -102.6968 -2.9622 -0.0011 0.0005

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