GENERAL INFO

Title: 000080444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 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: -989.233490614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8428 -2.2401 0.5711 2.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4483 -110.3761 -112.7283 8.7489 5.7647 -2.4056

JOB |

Energies

Energy Value Units
SCF Done: -989.233456265 Eh
Zero-point correction 0.267355 Eh
Thermal correction to Energy 0.285981 Eh
Thermal correction to Enthalpy 0.286925 Eh
Thermal correction to Gibbs Free Energy 0.218354 Eh
Sum of electronic and zero-point Energies -988.966101 Eh
Sum of electronic and thermal Energies -988.947476 Eh
Sum of electronic and thermal Enthalpies -988.946531 Eh
Sum of electronic and thermal Free Energies -989.015103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1788 -1.6194 1.4285 2.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5857 -114.5921 -110.2401 11.0397 -0.0419 -0.9498

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