GENERAL INFO

Title: 000078349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53177
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: -554.200576317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3475 0.7349 -1.9564 2.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9151 -71.5234 -67.4972 -17.0893 1.1767 0.0710

JOB |

Energies

Energy Value Units
SCF Done: -554.200590450 Eh
Zero-point correction 0.194820 Eh
Thermal correction to Energy 0.208143 Eh
Thermal correction to Enthalpy 0.209087 Eh
Thermal correction to Gibbs Free Energy 0.153618 Eh
Sum of electronic and zero-point Energies -554.005770 Eh
Sum of electronic and thermal Energies -553.992448 Eh
Sum of electronic and thermal Enthalpies -553.991504 Eh
Sum of electronic and thermal Free Energies -554.046973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3435 -1.0402 1.8132 2.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1040 -72.2772 -68.0646 17.0319 1.4330 -0.6160

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