GENERAL INFO

Title: 000203199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -915.450146258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1120 0.2356 0.8602 1.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3385 -113.8617 -116.2434 -21.5451 -7.4378 -0.9278

JOB |

Energies

Energy Value Units
SCF Done: -915.450178768 Eh
Zero-point correction 0.297208 Eh
Thermal correction to Energy 0.317154 Eh
Thermal correction to Enthalpy 0.318099 Eh
Thermal correction to Gibbs Free Energy 0.246449 Eh
Sum of electronic and zero-point Energies -915.152971 Eh
Sum of electronic and thermal Energies -915.133024 Eh
Sum of electronic and thermal Enthalpies -915.132080 Eh
Sum of electronic and thermal Free Energies -915.203730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1215 0.3351 0.8139 1.4257

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7717 -114.9162 -115.9368 -21.9400 -4.1293 -1.3388

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