GENERAL INFO

Title: 000277392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO
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: -670.348462132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4729 0.4790 -2.0161 2.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0812 -93.6514 -84.8052 6.9894 -5.0174 -1.8438

JOB |

Energies

Energy Value Units
SCF Done: -670.348466694 Eh
Zero-point correction 0.230440 Eh
Thermal correction to Energy 0.244276 Eh
Thermal correction to Enthalpy 0.245220 Eh
Thermal correction to Gibbs Free Energy 0.187897 Eh
Sum of electronic and zero-point Energies -670.118027 Eh
Sum of electronic and thermal Energies -670.104191 Eh
Sum of electronic and thermal Enthalpies -670.103247 Eh
Sum of electronic and thermal Free Energies -670.160570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7433 -1.2270 1.5684 2.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5736 -89.9457 -90.2704 -0.3738 -8.6748 -3.8145

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