GENERAL INFO

Title: 000223419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO3
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: -554.289894599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7916 0.3171 2.4564 2.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8518 -63.1683 -74.9642 0.7468 -4.3678 4.0812

JOB |

Energies

Energy Value Units
SCF Done: -554.289893007 Eh
Zero-point correction 0.196428 Eh
Thermal correction to Energy 0.210008 Eh
Thermal correction to Enthalpy 0.210952 Eh
Thermal correction to Gibbs Free Energy 0.155361 Eh
Sum of electronic and zero-point Energies -554.093465 Eh
Sum of electronic and thermal Energies -554.079885 Eh
Sum of electronic and thermal Enthalpies -554.078941 Eh
Sum of electronic and thermal Free Energies -554.134532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4942 -1.0245 -2.3380 2.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1577 -69.5839 -67.7053 -4.1873 -4.9557 -6.5199

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