GENERAL INFO

Title: 000208946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -707.693822385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1532 6.0559 0.4043 7.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0645 -92.9321 -93.2967 -7.1106 -5.2152 -2.1282

JOB |

Energies

Energy Value Units
SCF Done: -707.693823287 Eh
Zero-point correction 0.244531 Eh
Thermal correction to Energy 0.259867 Eh
Thermal correction to Enthalpy 0.260811 Eh
Thermal correction to Gibbs Free Energy 0.199761 Eh
Sum of electronic and zero-point Energies -707.449292 Eh
Sum of electronic and thermal Energies -707.433956 Eh
Sum of electronic and thermal Enthalpies -707.433012 Eh
Sum of electronic and thermal Free Energies -707.494062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8781 -5.4855 -0.4485 7.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7068 -90.0265 -92.3272 -10.3178 5.9534 1.8596

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