GENERAL INFO

Title: 000168170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 1
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: -632.300283903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7861 3.5940 -0.1553 3.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6339 -89.8829 -90.9134 0.1074 -0.3066 0.0287

JOB |

Energies

Energy Value Units
SCF Done: -632.300283082 Eh
Zero-point correction 0.228683 Eh
Thermal correction to Energy 0.240152 Eh
Thermal correction to Enthalpy 0.241096 Eh
Thermal correction to Gibbs Free Energy 0.191506 Eh
Sum of electronic and zero-point Energies -632.071600 Eh
Sum of electronic and thermal Energies -632.060131 Eh
Sum of electronic and thermal Enthalpies -632.059187 Eh
Sum of electronic and thermal Free Energies -632.108777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8010 -3.5915 -0.1343 3.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8160 -89.8043 -90.9154 -0.3697 0.2047 -0.0329

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