GENERAL INFO

Title: 000203310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 2
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: -707.478543978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2912 1.0074 3.0350 3.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1150 -95.8787 -92.8321 -9.0526 -4.3168 -0.8854

JOB |

Energies

Energy Value Units
SCF Done: -707.478461885 Eh
Zero-point correction 0.229765 Eh
Thermal correction to Energy 0.243948 Eh
Thermal correction to Enthalpy 0.244892 Eh
Thermal correction to Gibbs Free Energy 0.187821 Eh
Sum of electronic and zero-point Energies -707.248696 Eh
Sum of electronic and thermal Energies -707.234514 Eh
Sum of electronic and thermal Enthalpies -707.233570 Eh
Sum of electronic and thermal Free Energies -707.290641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3824 0.9638 -2.9783 3.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4226 -96.8225 -92.1704 9.0936 -4.2211 1.0639

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