GENERAL INFO

Title: 000106476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 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: -820.845846450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7676 -2.4719 2.3646 3.5059

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5485 -96.4141 -102.1298 5.9513 -10.7662 0.3937

JOB |

Energies

Energy Value Units
SCF Done: -820.845835084 Eh
Zero-point correction 0.251579 Eh
Thermal correction to Energy 0.269555 Eh
Thermal correction to Enthalpy 0.270499 Eh
Thermal correction to Gibbs Free Energy 0.203116 Eh
Sum of electronic and zero-point Energies -820.594256 Eh
Sum of electronic and thermal Energies -820.576281 Eh
Sum of electronic and thermal Enthalpies -820.575336 Eh
Sum of electronic and thermal Free Energies -820.642719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6844 3.1027 -1.4825 3.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6401 -98.2545 -102.1573 -9.4630 4.9524 2.8287

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