GENERAL INFO

Title: 000202726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121138
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: -973.092526765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6424 -2.0440 0.5725 5.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3174 -109.9212 -124.9413 -2.5423 -8.5195 -0.8890

JOB |

Energies

Energy Value Units
SCF Done: -973.092511237 Eh
Zero-point correction 0.275068 Eh
Thermal correction to Energy 0.293964 Eh
Thermal correction to Enthalpy 0.294909 Eh
Thermal correction to Gibbs Free Energy 0.226304 Eh
Sum of electronic and zero-point Energies -972.817444 Eh
Sum of electronic and thermal Energies -972.798547 Eh
Sum of electronic and thermal Enthalpies -972.797603 Eh
Sum of electronic and thermal Free Energies -972.866207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5124 2.3442 -0.4502 5.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5342 -109.4454 -125.2032 1.2737 8.8147 0.9015

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