GENERAL INFO

Title: 000178802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 4
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: -897.028485916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0743 -3.5893 -0.2110 4.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6262 -112.4584 -112.5422 12.3134 -1.1042 -0.5541

JOB |

Energies

Energy Value Units
SCF Done: -897.028444053 Eh
Zero-point correction 0.265743 Eh
Thermal correction to Energy 0.283822 Eh
Thermal correction to Enthalpy 0.284766 Eh
Thermal correction to Gibbs Free Energy 0.218183 Eh
Sum of electronic and zero-point Energies -896.762701 Eh
Sum of electronic and thermal Energies -896.744622 Eh
Sum of electronic and thermal Enthalpies -896.743678 Eh
Sum of electronic and thermal Free Energies -896.810261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8095 3.7912 -0.3367 4.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6356 -114.8602 -112.6360 -10.1821 1.2444 0.3980

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