GENERAL INFO

Title: 000070693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 2
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: -477.920328262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5591 -2.6709 -0.0411 6.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8856 -60.9344 -57.3279 -7.4734 -0.1501 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -477.920336879 Eh
Zero-point correction 0.168075 Eh
Thermal correction to Energy 0.180005 Eh
Thermal correction to Enthalpy 0.180949 Eh
Thermal correction to Gibbs Free Energy 0.129456 Eh
Sum of electronic and zero-point Energies -477.752261 Eh
Sum of electronic and thermal Energies -477.740332 Eh
Sum of electronic and thermal Enthalpies -477.739388 Eh
Sum of electronic and thermal Free Energies -477.790881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4334 2.9181 0.0239 6.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8505 -61.6175 -57.3280 8.4591 0.0988 0.0322

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