GENERAL INFO

Title: 000108770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85767
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: -973.162049432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8647 2.1143 -0.3821 10.0960

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1647 -124.5723 -121.3343 -5.1961 -1.0990 0.1477

JOB |

Energies

Energy Value Units
SCF Done: -973.162072409 Eh
Zero-point correction 0.281289 Eh
Thermal correction to Energy 0.298525 Eh
Thermal correction to Enthalpy 0.299469 Eh
Thermal correction to Gibbs Free Energy 0.235826 Eh
Sum of electronic and zero-point Energies -972.880783 Eh
Sum of electronic and thermal Energies -972.863548 Eh
Sum of electronic and thermal Enthalpies -972.862604 Eh
Sum of electronic and thermal Free Energies -972.926246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8822 -2.0567 -0.2178 10.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8244 -124.4257 -121.3669 -5.1604 0.9972 -0.0480

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