GENERAL INFO

Title: 000045148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -973.131239535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5142 0.9245 4.1900 6.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5144 -112.8253 -123.3171 0.6589 3.0235 0.8101

JOB |

Energies

Energy Value Units
SCF Done: -973.131221052 Eh
Zero-point correction 0.276892 Eh
Thermal correction to Energy 0.296248 Eh
Thermal correction to Enthalpy 0.297192 Eh
Thermal correction to Gibbs Free Energy 0.227531 Eh
Sum of electronic and zero-point Energies -972.854329 Eh
Sum of electronic and thermal Energies -972.834974 Eh
Sum of electronic and thermal Enthalpies -972.834029 Eh
Sum of electronic and thermal Free Energies -972.903690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7197 -1.9769 3.5510 6.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6566 -113.6717 -123.7089 0.2514 -1.1875 3.2202

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