GENERAL INFO

Title: 000157583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 3
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: -820.654885107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2899 -4.6218 0.2398 5.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9066 -110.6240 -107.8978 9.9162 -1.2023 0.3336

JOB |

Energies

Energy Value Units
SCF Done: -820.654890656 Eh
Zero-point correction 0.240472 Eh
Thermal correction to Energy 0.256037 Eh
Thermal correction to Enthalpy 0.256981 Eh
Thermal correction to Gibbs Free Energy 0.197802 Eh
Sum of electronic and zero-point Energies -820.414418 Eh
Sum of electronic and thermal Energies -820.398854 Eh
Sum of electronic and thermal Enthalpies -820.397910 Eh
Sum of electronic and thermal Free Energies -820.457088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3222 4.6022 -0.2984 5.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3231 -111.0408 -107.9139 -10.5755 1.1024 0.3879

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