GENERAL INFO

Title: 000268350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164467
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: -632.362251626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4143 -3.6098 0.0974 4.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7005 -93.5059 -90.4362 -12.4163 0.8483 0.0420

JOB |

Energies

Energy Value Units
SCF Done: -632.362225998 Eh
Zero-point correction 0.228795 Eh
Thermal correction to Energy 0.240719 Eh
Thermal correction to Enthalpy 0.241663 Eh
Thermal correction to Gibbs Free Energy 0.191259 Eh
Sum of electronic and zero-point Energies -632.133431 Eh
Sum of electronic and thermal Energies -632.121507 Eh
Sum of electronic and thermal Enthalpies -632.120563 Eh
Sum of electronic and thermal Free Energies -632.170967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6296 4.2971 0.0968 4.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1952 -99.8203 -90.4420 -1.4112 -0.6752 -0.4101

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