GENERAL INFO

Title: 000170749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 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: -516.197208865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0888 0.3407 0.4596 1.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5471 -64.8724 -58.9941 18.7439 0.2810 -1.6059

JOB |

Energies

Energy Value Units
SCF Done: -516.197203438 Eh
Zero-point correction 0.191594 Eh
Thermal correction to Energy 0.204559 Eh
Thermal correction to Enthalpy 0.205503 Eh
Thermal correction to Gibbs Free Energy 0.149525 Eh
Sum of electronic and zero-point Energies -516.005609 Eh
Sum of electronic and thermal Energies -515.992645 Eh
Sum of electronic and thermal Enthalpies -515.991701 Eh
Sum of electronic and thermal Free Energies -516.047678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0871 -0.3575 -0.4509 1.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1866 -65.4610 -59.0099 -18.6545 -0.3586 -1.4753

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