GENERAL INFO

Title: 000100119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82215
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: -554.294174469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1327 -1.4836 -4.1128 4.5165

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0429 -74.0853 -68.3994 3.4576 -5.1444 -2.4543

JOB |

Energies

Energy Value Units
SCF Done: -554.294181684 Eh
Zero-point correction 0.197838 Eh
Thermal correction to Energy 0.210538 Eh
Thermal correction to Enthalpy 0.211483 Eh
Thermal correction to Gibbs Free Energy 0.157845 Eh
Sum of electronic and zero-point Energies -554.096343 Eh
Sum of electronic and thermal Energies -554.083643 Eh
Sum of electronic and thermal Enthalpies -554.082699 Eh
Sum of electronic and thermal Free Energies -554.136336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7595 -0.4204 -4.1386 4.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5091 -69.5539 -70.1931 7.6754 -3.2679 -3.8625

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