GENERAL INFO

Title: 000144729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79836
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: -516.914985465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0129 -2.8661 -0.5186 3.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0487 -70.5389 -70.7066 -12.6592 12.0284 -0.3102

JOB |

Energies

Energy Value Units
SCF Done: -516.915016657 Eh
Zero-point correction 0.182666 Eh
Thermal correction to Energy 0.195018 Eh
Thermal correction to Enthalpy 0.195962 Eh
Thermal correction to Gibbs Free Energy 0.142977 Eh
Sum of electronic and zero-point Energies -516.732351 Eh
Sum of electronic and thermal Energies -516.719999 Eh
Sum of electronic and thermal Enthalpies -516.719055 Eh
Sum of electronic and thermal Free Energies -516.772040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4715 -2.2954 1.0749 3.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8537 -66.1430 -72.8469 14.4535 8.6558 -1.5604

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