GENERAL INFO

Title: 000123018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91651
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: -973.076868646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2201 2.7549 -1.3901 3.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0265 -121.8019 -126.7008 14.5560 -9.9236 -0.0707

JOB |

Energies

Energy Value Units
SCF Done: -973.076861519 Eh
Zero-point correction 0.273129 Eh
Thermal correction to Energy 0.292313 Eh
Thermal correction to Enthalpy 0.293257 Eh
Thermal correction to Gibbs Free Energy 0.222516 Eh
Sum of electronic and zero-point Energies -972.803733 Eh
Sum of electronic and thermal Energies -972.784549 Eh
Sum of electronic and thermal Enthalpies -972.783604 Eh
Sum of electronic and thermal Free Energies -972.854346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1587 -2.7234 -1.5398 3.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5194 -120.7346 -126.7389 14.4295 10.3124 0.6764

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