GENERAL INFO

Title: 000201532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119506
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: -973.145453924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7916 5.5401 0.6755 5.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4517 -111.1338 -126.4474 0.7297 -3.0160 3.8786

JOB |

Energies

Energy Value Units
SCF Done: -973.145460779 Eh
Zero-point correction 0.276618 Eh
Thermal correction to Energy 0.295221 Eh
Thermal correction to Enthalpy 0.296165 Eh
Thermal correction to Gibbs Free Energy 0.226915 Eh
Sum of electronic and zero-point Energies -972.868843 Eh
Sum of electronic and thermal Energies -972.850240 Eh
Sum of electronic and thermal Enthalpies -972.849296 Eh
Sum of electronic and thermal Free Energies -972.918545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4173 5.6783 -0.3170 5.8611

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2937 -111.4437 -126.9892 0.5463 -2.0585 -2.9103

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