GENERAL INFO

Title: 000028920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 O 3
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: -915.235388063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4863 1.6832 1.2885 3.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5345 -125.9812 -114.8517 -10.9502 -6.9459 -4.4736

JOB |

Energies

Energy Value Units
SCF Done: -915.235321384 Eh
Zero-point correction 0.286243 Eh
Thermal correction to Energy 0.304121 Eh
Thermal correction to Enthalpy 0.305065 Eh
Thermal correction to Gibbs Free Energy 0.238170 Eh
Sum of electronic and zero-point Energies -914.949078 Eh
Sum of electronic and thermal Energies -914.931201 Eh
Sum of electronic and thermal Enthalpies -914.930256 Eh
Sum of electronic and thermal Free Energies -914.997151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5377 -1.8820 0.8339 3.2676

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7626 -128.1335 -113.5267 -11.5733 3.5201 2.3182

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