GENERAL INFO

Title: 000151572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 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: -1160.84710487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7680 1.9134 9.7622 11.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1337 -141.1662 -146.8143 6.7056 26.4594 8.4042

JOB |

Energies

Energy Value Units
SCF Done: -1160.84705636 Eh
Zero-point correction 0.339529 Eh
Thermal correction to Energy 0.363741 Eh
Thermal correction to Enthalpy 0.364685 Eh
Thermal correction to Gibbs Free Energy 0.280873 Eh
Sum of electronic and zero-point Energies -1160.507527 Eh
Sum of electronic and thermal Energies -1160.483315 Eh
Sum of electronic and thermal Enthalpies -1160.482371 Eh
Sum of electronic and thermal Free Energies -1160.566184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4414 -6.4649 7.7996 11.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2171 -136.6997 -153.1527 18.1671 -20.7672 -2.0815

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