GENERAL INFO

Title: 000003621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -475.909965652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3898 -0.3649 -0.1519 3.4127

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2612 -37.0257 -57.0310 5.9890 -0.0804 0.8614

JOB |

Energies

Energy Value Units
SCF Done: -475.909959190 Eh
Zero-point correction 0.141467 Eh
Thermal correction to Energy 0.150260 Eh
Thermal correction to Enthalpy 0.151205 Eh
Thermal correction to Gibbs Free Energy 0.106943 Eh
Sum of electronic and zero-point Energies -475.768492 Eh
Sum of electronic and thermal Energies -475.759699 Eh
Sum of electronic and thermal Enthalpies -475.758755 Eh
Sum of electronic and thermal Free Energies -475.803016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8122 -0.0113 0.0009 3.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9368 -37.6993 -57.0809 5.5229 0.0052 -0.0058

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