GENERAL INFO

Title: 000095996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64662
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: -632.355956764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9465 6.2362 -0.1128 6.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6086 -88.3586 -90.9915 -0.8744 0.0053 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -632.355954255 Eh
Zero-point correction 0.229551 Eh
Thermal correction to Energy 0.241266 Eh
Thermal correction to Enthalpy 0.242210 Eh
Thermal correction to Gibbs Free Energy 0.192005 Eh
Sum of electronic and zero-point Energies -632.126404 Eh
Sum of electronic and thermal Energies -632.114688 Eh
Sum of electronic and thermal Enthalpies -632.113744 Eh
Sum of electronic and thermal Free Energies -632.163949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9640 -6.2333 0.1273 6.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8361 -88.4861 -90.9919 0.0729 0.0181 -0.0059

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