GENERAL INFO

Title: 000137845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70680
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: -554.202409582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3934 -0.6508 1.9173 3.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7325 -66.5401 -67.0140 -5.5594 -0.7692 -3.9848

JOB |

Energies

Energy Value Units
SCF Done: -554.202404626 Eh
Zero-point correction 0.200235 Eh
Thermal correction to Energy 0.210950 Eh
Thermal correction to Enthalpy 0.211894 Eh
Thermal correction to Gibbs Free Energy 0.163848 Eh
Sum of electronic and zero-point Energies -554.002169 Eh
Sum of electronic and thermal Energies -553.991455 Eh
Sum of electronic and thermal Enthalpies -553.990511 Eh
Sum of electronic and thermal Free Energies -554.038557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3044 -1.0829 -1.8290 3.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2146 -64.6933 -68.7601 5.4512 -1.6259 2.9440

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