GENERAL INFO

Title: 000070642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 1
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: -516.955209083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5211 -0.3904 -0.0011 2.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6398 -59.8457 -76.0422 -9.7374 -0.0035 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -516.955201860 Eh
Zero-point correction 0.186140 Eh
Thermal correction to Energy 0.196976 Eh
Thermal correction to Enthalpy 0.197920 Eh
Thermal correction to Gibbs Free Energy 0.149923 Eh
Sum of electronic and zero-point Energies -516.769062 Eh
Sum of electronic and thermal Energies -516.758226 Eh
Sum of electronic and thermal Enthalpies -516.757282 Eh
Sum of electronic and thermal Free Energies -516.805279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5070 -0.4725 0.0011 2.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9588 -60.5287 -76.0417 9.7721 -0.0031 -0.0009

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