GENERAL INFO

Title: 000098010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -555.214973961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0054 2.7748 -0.4178 2.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0046 -86.7212 -70.6510 2.7485 0.6160 1.2159

JOB |

Energies

Energy Value Units
SCF Done: -555.214969477 Eh
Zero-point correction 0.202035 Eh
Thermal correction to Energy 0.216344 Eh
Thermal correction to Enthalpy 0.217289 Eh
Thermal correction to Gibbs Free Energy 0.159983 Eh
Sum of electronic and zero-point Energies -555.012934 Eh
Sum of electronic and thermal Energies -554.998625 Eh
Sum of electronic and thermal Enthalpies -554.997681 Eh
Sum of electronic and thermal Free Energies -555.054986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1055 -2.7433 0.3695 2.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8030 -87.2389 -70.7244 -1.5502 -1.1022 1.4949

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