GENERAL INFO

Title: 000131269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -630.367246365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2973 2.5275 2.2653 3.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2794 -74.6883 -77.2999 -6.6129 -5.1813 -2.2344

JOB |

Energies

Energy Value Units
SCF Done: -630.367227508 Eh
Zero-point correction 0.209800 Eh
Thermal correction to Energy 0.223481 Eh
Thermal correction to Enthalpy 0.224425 Eh
Thermal correction to Gibbs Free Energy 0.168912 Eh
Sum of electronic and zero-point Energies -630.157428 Eh
Sum of electronic and thermal Energies -630.143746 Eh
Sum of electronic and thermal Enthalpies -630.142802 Eh
Sum of electronic and thermal Free Energies -630.198316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2234 2.4209 2.4177 3.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9382 -74.3584 -77.6596 -6.1422 -5.3555 -2.0944

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