GENERAL INFO

Title: 000182773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -592.114014262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5417 3.9560 -0.6700 6.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5524 -75.1453 -76.7948 4.5494 1.7156 -2.1504

JOB |

Energies

Energy Value Units
SCF Done: -592.114022177 Eh
Zero-point correction 0.189452 Eh
Thermal correction to Energy 0.202050 Eh
Thermal correction to Enthalpy 0.202994 Eh
Thermal correction to Gibbs Free Energy 0.148714 Eh
Sum of electronic and zero-point Energies -591.924571 Eh
Sum of electronic and thermal Energies -591.911972 Eh
Sum of electronic and thermal Enthalpies -591.911028 Eh
Sum of electronic and thermal Free Energies -591.965308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4829 3.9072 1.1687 6.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3830 -72.7396 -78.2177 3.5749 2.8810 -0.8220

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