GENERAL INFO

Title: 000073558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -514.811830662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8826 -4.1098 -1.5002 4.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5635 -59.5285 -65.0808 -5.1386 1.3990 -3.3017

JOB |

Energies

Energy Value Units
SCF Done: -514.811834053 Eh
Zero-point correction 0.156930 Eh
Thermal correction to Energy 0.166818 Eh
Thermal correction to Enthalpy 0.167762 Eh
Thermal correction to Gibbs Free Energy 0.120774 Eh
Sum of electronic and zero-point Energies -514.654904 Eh
Sum of electronic and thermal Energies -514.645016 Eh
Sum of electronic and thermal Enthalpies -514.644072 Eh
Sum of electronic and thermal Free Energies -514.691060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4216 3.9867 -0.9618 4.7627

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8103 -59.2610 -64.2960 -3.4945 -1.9247 3.6235

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