GENERAL INFO

Title: 000060397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -554.076619355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9120 -0.6358 2.2137 2.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8299 -64.0152 -76.9807 -2.5745 7.8169 -2.2548

JOB |

Energies

Energy Value Units
SCF Done: -554.076597780 Eh
Zero-point correction 0.182973 Eh
Thermal correction to Energy 0.195346 Eh
Thermal correction to Enthalpy 0.196290 Eh
Thermal correction to Gibbs Free Energy 0.142958 Eh
Sum of electronic and zero-point Energies -553.893624 Eh
Sum of electronic and thermal Energies -553.881252 Eh
Sum of electronic and thermal Enthalpies -553.880308 Eh
Sum of electronic and thermal Free Energies -553.933640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8401 -0.9615 -2.1227 2.4771

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6311 -62.9370 -77.3157 4.4706 7.0531 1.4175

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