GENERAL INFO

Title: 000050417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32873
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: -915.423703881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3828 -2.8956 -1.7411 3.4004

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9597 -107.3866 -105.8016 -1.9824 0.7833 -0.9047

JOB |

Energies

Energy Value Units
SCF Done: -915.423743594 Eh
Zero-point correction 0.297115 Eh
Thermal correction to Energy 0.317573 Eh
Thermal correction to Enthalpy 0.318517 Eh
Thermal correction to Gibbs Free Energy 0.244833 Eh
Sum of electronic and zero-point Energies -915.126628 Eh
Sum of electronic and thermal Energies -915.106170 Eh
Sum of electronic and thermal Enthalpies -915.105226 Eh
Sum of electronic and thermal Free Energies -915.178910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3543 -1.6490 1.8166 3.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6113 -105.2517 -106.0129 -4.1416 1.3452 0.2385

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