GENERAL INFO

Title: 000247042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151249
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: -670.384744697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3043 2.6814 -0.0160 3.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1820 -79.6483 -100.4243 -6.1314 -0.0973 -0.0200

JOB |

Energies

Energy Value Units
SCF Done: -670.384745545 Eh
Zero-point correction 0.232233 Eh
Thermal correction to Energy 0.245780 Eh
Thermal correction to Enthalpy 0.246724 Eh
Thermal correction to Gibbs Free Energy 0.192741 Eh
Sum of electronic and zero-point Energies -670.152512 Eh
Sum of electronic and thermal Energies -670.138966 Eh
Sum of electronic and thermal Enthalpies -670.138022 Eh
Sum of electronic and thermal Free Energies -670.192005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2649 -2.7148 -0.0157 3.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8278 -80.1207 -100.4242 -5.9485 0.1044 0.0166

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