GENERAL INFO

Title: 000289691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO2
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: -438.613174118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9596 2.1587 -0.0007 2.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1676 -53.8150 -53.8720 -4.6306 0.0000 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -438.613175522 Eh
Zero-point correction 0.141367 Eh
Thermal correction to Energy 0.150270 Eh
Thermal correction to Enthalpy 0.151214 Eh
Thermal correction to Gibbs Free Energy 0.107335 Eh
Sum of electronic and zero-point Energies -438.471808 Eh
Sum of electronic and thermal Energies -438.462906 Eh
Sum of electronic and thermal Enthalpies -438.461962 Eh
Sum of electronic and thermal Free Energies -438.505840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9282 -2.1724 0.0007 2.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5801 -53.5639 -53.8720 4.5136 -0.0001 0.0007

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