GENERAL INFO

Title: 000267420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO4
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: -896.920284224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5632 2.4403 3.0712 5.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2303 -115.6400 -115.7741 10.7983 -9.4093 2.2001

JOB |

Energies

Energy Value Units
SCF Done: -896.920254931 Eh
Zero-point correction 0.263395 Eh
Thermal correction to Energy 0.281195 Eh
Thermal correction to Enthalpy 0.282139 Eh
Thermal correction to Gibbs Free Energy 0.217795 Eh
Sum of electronic and zero-point Energies -896.656860 Eh
Sum of electronic and thermal Energies -896.639060 Eh
Sum of electronic and thermal Enthalpies -896.638116 Eh
Sum of electronic and thermal Free Energies -896.702460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4227 -0.0568 -4.0454 5.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6848 -116.2781 -114.2090 -15.4328 -1.1331 -0.2974

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