GENERAL INFO

Title: 000124103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -707.497781541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2004 4.2837 -0.1042 4.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8881 -86.0639 -98.5556 -9.3822 0.0929 -0.1527

JOB |

Energies

Energy Value Units
SCF Done: -707.497756124 Eh
Zero-point correction 0.228556 Eh
Thermal correction to Energy 0.243902 Eh
Thermal correction to Enthalpy 0.244847 Eh
Thermal correction to Gibbs Free Energy 0.184818 Eh
Sum of electronic and zero-point Energies -707.269200 Eh
Sum of electronic and thermal Energies -707.253854 Eh
Sum of electronic and thermal Enthalpies -707.252910 Eh
Sum of electronic and thermal Free Energies -707.312938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6264 -4.5339 0.0023 4.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2407 -88.0202 -98.5567 -8.6301 0.0852 0.0003

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