GENERAL INFO

Title: 000034357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21298
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: -554.072684090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5139 0.0427 -0.0007 2.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0820 -84.7146 -68.7798 0.1511 0.0017 -0.4126

JOB |

Energies

Energy Value Units
SCF Done: -554.072683934 Eh
Zero-point correction 0.185538 Eh
Thermal correction to Energy 0.196589 Eh
Thermal correction to Enthalpy 0.197533 Eh
Thermal correction to Gibbs Free Energy 0.148513 Eh
Sum of electronic and zero-point Energies -553.887146 Eh
Sum of electronic and thermal Energies -553.876095 Eh
Sum of electronic and thermal Enthalpies -553.875151 Eh
Sum of electronic and thermal Free Energies -553.924171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5140 0.0381 0.0011 2.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1463 -84.7143 -68.7790 -0.1777 0.0035 0.3971

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