GENERAL INFO

Title: 000297167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189174
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: -670.366162528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5814 -1.6668 0.0837 4.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4818 -88.6315 -90.7853 -1.5401 -3.8551 0.6765

JOB |

Energies

Energy Value Units
SCF Done: -670.366187499 Eh
Zero-point correction 0.232313 Eh
Thermal correction to Energy 0.245285 Eh
Thermal correction to Enthalpy 0.246229 Eh
Thermal correction to Gibbs Free Energy 0.192391 Eh
Sum of electronic and zero-point Energies -670.133874 Eh
Sum of electronic and thermal Energies -670.120902 Eh
Sum of electronic and thermal Enthalpies -670.119958 Eh
Sum of electronic and thermal Free Energies -670.173797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6944 1.2384 -0.4532 4.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0028 -88.6627 -91.4159 3.2941 3.6252 -1.1364

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