GENERAL INFO

Title: 000092505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59938
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: -632.315946764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1503 1.3215 0.4521 3.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7571 -86.4979 -85.8995 6.6769 -0.7522 3.5242

JOB |

Energies

Energy Value Units
SCF Done: -632.315963507 Eh
Zero-point correction 0.224728 Eh
Thermal correction to Energy 0.238412 Eh
Thermal correction to Enthalpy 0.239357 Eh
Thermal correction to Gibbs Free Energy 0.183342 Eh
Sum of electronic and zero-point Energies -632.091235 Eh
Sum of electronic and thermal Energies -632.077551 Eh
Sum of electronic and thermal Enthalpies -632.076607 Eh
Sum of electronic and thermal Free Energies -632.132622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2343 -1.1635 0.2446 3.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2919 -86.0709 -87.1536 4.7476 1.8390 -3.4430

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