GENERAL INFO

Title: 000100584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -554.235944057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8099 0.3542 0.6942 1.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3683 -72.9730 -62.5409 -6.4243 6.6539 -1.5797

JOB |

Energies

Energy Value Units
SCF Done: -554.235910421 Eh
Zero-point correction 0.200113 Eh
Thermal correction to Energy 0.211186 Eh
Thermal correction to Enthalpy 0.212130 Eh
Thermal correction to Gibbs Free Energy 0.163761 Eh
Sum of electronic and zero-point Energies -554.035798 Eh
Sum of electronic and thermal Energies -554.024725 Eh
Sum of electronic and thermal Enthalpies -554.023780 Eh
Sum of electronic and thermal Free Energies -554.072149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7840 -0.1492 -0.7919 1.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4506 -69.4121 -64.8545 8.8947 -3.5580 -4.6753

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