GENERAL INFO

Title: 000293756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190291
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: -896.918094931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5581 3.0788 -1.5444 3.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4067 -127.8650 -114.2085 5.0800 11.6858 -9.9180

JOB |

Energies

Energy Value Units
SCF Done: -896.918045929 Eh
Zero-point correction 0.265689 Eh
Thermal correction to Energy 0.283122 Eh
Thermal correction to Enthalpy 0.284066 Eh
Thermal correction to Gibbs Free Energy 0.217487 Eh
Sum of electronic and zero-point Energies -896.652357 Eh
Sum of electronic and thermal Energies -896.634924 Eh
Sum of electronic and thermal Enthalpies -896.633980 Eh
Sum of electronic and thermal Free Energies -896.700559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3547 -2.6662 2.3117 3.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8864 -130.8904 -108.6883 -8.3976 -10.4461 -5.4583

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