GENERAL INFO

Title: 000269070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163920
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: -915.203927700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0813 5.4287 -4.8398 7.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6701 -116.1002 -113.8374 3.9364 -3.2274 -7.4684

JOB |

Energies

Energy Value Units
SCF Done: -915.203899327 Eh
Zero-point correction 0.283890 Eh
Thermal correction to Energy 0.303028 Eh
Thermal correction to Enthalpy 0.303973 Eh
Thermal correction to Gibbs Free Energy 0.235589 Eh
Sum of electronic and zero-point Energies -914.920009 Eh
Sum of electronic and thermal Energies -914.900871 Eh
Sum of electronic and thermal Enthalpies -914.899927 Eh
Sum of electronic and thermal Free Energies -914.968311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3119 7.2591 0.3343 7.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4805 -105.9836 -121.8394 -3.9409 -2.5377 3.8504

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