GENERAL INFO

Title: 000255987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155964
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: -632.317489417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4173 1.1978 0.3019 5.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8286 -71.0291 -93.0461 8.0152 2.2650 1.6578

JOB |

Energies

Energy Value Units
SCF Done: -632.317474490 Eh
Zero-point correction 0.225371 Eh
Thermal correction to Energy 0.239063 Eh
Thermal correction to Enthalpy 0.240007 Eh
Thermal correction to Gibbs Free Energy 0.185460 Eh
Sum of electronic and zero-point Energies -632.092104 Eh
Sum of electronic and thermal Energies -632.078411 Eh
Sum of electronic and thermal Enthalpies -632.077467 Eh
Sum of electronic and thermal Free Energies -632.132014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4549 1.0530 -0.0804 5.5562

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9075 -71.6127 -93.2053 -8.3929 2.8666 -1.4576

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