GENERAL INFO

Title: 000261829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO
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: -632.310636295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8303 0.1550 -0.0014 0.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5742 -87.1798 -84.3138 -0.0096 0.0137 0.0964

JOB |

Energies

Energy Value Units
SCF Done: -632.310620776 Eh
Zero-point correction 0.224683 Eh
Thermal correction to Energy 0.237320 Eh
Thermal correction to Enthalpy 0.238264 Eh
Thermal correction to Gibbs Free Energy 0.181655 Eh
Sum of electronic and zero-point Energies -632.085938 Eh
Sum of electronic and thermal Energies -632.073301 Eh
Sum of electronic and thermal Enthalpies -632.072356 Eh
Sum of electronic and thermal Free Energies -632.128965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8337 -0.1361 0.0017 0.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6742 -87.1829 -84.3115 -0.4505 -0.0180 -0.0441

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