GENERAL INFO

Title: 000126247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -764.177820660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5071 1.0857 -2.1532 2.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6111 -94.7969 -103.9090 -8.6262 -12.8268 -7.4789

JOB |

Energies

Energy Value Units
SCF Done: -764.177748883 Eh
Zero-point correction 0.284648 Eh
Thermal correction to Energy 0.300378 Eh
Thermal correction to Enthalpy 0.301322 Eh
Thermal correction to Gibbs Free Energy 0.238909 Eh
Sum of electronic and zero-point Energies -763.893100 Eh
Sum of electronic and thermal Energies -763.877371 Eh
Sum of electronic and thermal Enthalpies -763.876427 Eh
Sum of electronic and thermal Free Energies -763.938840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4948 -1.1375 -2.1294 2.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8405 -95.0947 -105.5440 -7.6576 12.4437 8.1573

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