GENERAL INFO

Title: 000235010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3
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: -820.700751079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0389 -3.6952 -1.0638 7.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1213 -96.0738 -107.5208 4.2043 1.8482 -8.3640

JOB |

Energies

Energy Value Units
SCF Done: -820.700760221 Eh
Zero-point correction 0.239982 Eh
Thermal correction to Energy 0.255698 Eh
Thermal correction to Enthalpy 0.256642 Eh
Thermal correction to Gibbs Free Energy 0.194886 Eh
Sum of electronic and zero-point Energies -820.460778 Eh
Sum of electronic and thermal Energies -820.445062 Eh
Sum of electronic and thermal Enthalpies -820.444118 Eh
Sum of electronic and thermal Free Energies -820.505875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1782 3.5080 0.8814 7.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5117 -96.6266 -108.0538 -4.4028 -2.9988 -8.3066

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