GENERAL INFO

Title: 000295259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3
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: -915.206779555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2244 4.4588 0.3350 4.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5907 -106.1494 -124.3240 -12.6647 -2.1717 1.9332

JOB |

Energies

Energy Value Units
SCF Done: -915.206817055 Eh
Zero-point correction 0.284600 Eh
Thermal correction to Energy 0.303306 Eh
Thermal correction to Enthalpy 0.304251 Eh
Thermal correction to Gibbs Free Energy 0.236410 Eh
Sum of electronic and zero-point Energies -914.922217 Eh
Sum of electronic and thermal Energies -914.903511 Eh
Sum of electronic and thermal Enthalpies -914.902566 Eh
Sum of electronic and thermal Free Energies -914.970407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3410 4.4639 0.0352 4.4770

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8296 -106.8713 -124.5437 -12.5375 0.0604 -0.0263

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