GENERAL INFO

Title: 000294575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186150
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: -915.242737318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3539 -2.2175 0.9094 2.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0649 -121.2087 -118.5929 -6.3434 -5.0096 -7.2954

JOB |

Energies

Energy Value Units
SCF Done: -915.242660451 Eh
Zero-point correction 0.285605 Eh
Thermal correction to Energy 0.303955 Eh
Thermal correction to Enthalpy 0.304899 Eh
Thermal correction to Gibbs Free Energy 0.237461 Eh
Sum of electronic and zero-point Energies -914.957056 Eh
Sum of electronic and thermal Energies -914.938706 Eh
Sum of electronic and thermal Enthalpies -914.937762 Eh
Sum of electronic and thermal Free Energies -915.005199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5591 -2.0249 -1.2077 2.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3629 -122.5234 -117.2212 7.6760 -3.0910 6.8443

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