GENERAL INFO

Title: 000207575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -839.070320761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1113 -3.3523 -0.1480 3.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6594 -99.5638 -106.6319 -7.0523 -0.0591 0.6280

JOB |

Energies

Energy Value Units
SCF Done: -839.070323697 Eh
Zero-point correction 0.273758 Eh
Thermal correction to Energy 0.290749 Eh
Thermal correction to Enthalpy 0.291694 Eh
Thermal correction to Gibbs Free Energy 0.225165 Eh
Sum of electronic and zero-point Energies -838.796566 Eh
Sum of electronic and thermal Energies -838.779574 Eh
Sum of electronic and thermal Enthalpies -838.778630 Eh
Sum of electronic and thermal Free Energies -838.845158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0832 -3.3256 0.5636 3.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0896 -100.0955 -106.4261 6.8931 -1.0213 -1.2878

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