GENERAL INFO

Title: 000188218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 5
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: -1236.08117386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8837 1.6415 1.8506 8.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4053 -147.9933 -148.7131 6.0545 18.1061 1.5688

JOB |

Energies

Energy Value Units
SCF Done: -1236.08112087 Eh
Zero-point correction 0.347569 Eh
Thermal correction to Energy 0.372218 Eh
Thermal correction to Enthalpy 0.373162 Eh
Thermal correction to Gibbs Free Energy 0.285176 Eh
Sum of electronic and zero-point Energies -1235.733552 Eh
Sum of electronic and thermal Energies -1235.708903 Eh
Sum of electronic and thermal Enthalpies -1235.707958 Eh
Sum of electronic and thermal Free Energies -1235.795945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0218 1.2721 1.5194 8.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4833 -150.4519 -148.6606 -15.9353 -13.7562 -0.2338

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