GENERAL INFO

Title: 000095672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60750
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: -516.978601179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8227 -2.4832 -0.4204 4.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5538 -68.1027 -69.2126 -10.4603 -3.9194 -3.5702

JOB |

Energies

Energy Value Units
SCF Done: -516.978593308 Eh
Zero-point correction 0.188376 Eh
Thermal correction to Energy 0.198364 Eh
Thermal correction to Enthalpy 0.199308 Eh
Thermal correction to Gibbs Free Energy 0.151940 Eh
Sum of electronic and zero-point Energies -516.790218 Eh
Sum of electronic and thermal Energies -516.780230 Eh
Sum of electronic and thermal Enthalpies -516.779286 Eh
Sum of electronic and thermal Free Energies -516.826653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8217 -2.4592 0.5504 4.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0147 -67.7848 -69.5839 10.1445 -4.3707 3.3396

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