GENERAL INFO

Title: 000130180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66777
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: -915.213147397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8104 -0.3790 -0.0936 2.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6370 -102.0111 -126.6486 1.3079 -7.4766 -1.6290

JOB |

Energies

Energy Value Units
SCF Done: -915.213081511 Eh
Zero-point correction 0.284041 Eh
Thermal correction to Energy 0.301971 Eh
Thermal correction to Enthalpy 0.302915 Eh
Thermal correction to Gibbs Free Energy 0.235038 Eh
Sum of electronic and zero-point Energies -914.929040 Eh
Sum of electronic and thermal Energies -914.911111 Eh
Sum of electronic and thermal Enthalpies -914.910167 Eh
Sum of electronic and thermal Free Energies -914.978044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3666 1.5304 0.3306 2.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7703 -106.8224 -122.9720 1.0723 2.2390 10.6310

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