GENERAL INFO

Title: 000123541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 1
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: -632.306956293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4439 1.3253 -2.0710 2.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7796 -78.8003 -89.7593 6.4971 -2.5685 -4.0718

JOB |

Energies

Energy Value Units
SCF Done: -632.306920960 Eh
Zero-point correction 0.225221 Eh
Thermal correction to Energy 0.238892 Eh
Thermal correction to Enthalpy 0.239836 Eh
Thermal correction to Gibbs Free Energy 0.184839 Eh
Sum of electronic and zero-point Energies -632.081700 Eh
Sum of electronic and thermal Energies -632.068029 Eh
Sum of electronic and thermal Enthalpies -632.067085 Eh
Sum of electronic and thermal Free Energies -632.122082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5172 -1.9086 1.4785 2.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4490 -77.8743 -91.2096 -6.6305 -0.0651 0.5424

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