GENERAL INFO

Title: 000070282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -475.552137697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7716 0.8412 0.0006 2.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4376 -55.0042 -59.2403 -6.9626 0.0028 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -475.552141695 Eh
Zero-point correction 0.127016 Eh
Thermal correction to Energy 0.136138 Eh
Thermal correction to Enthalpy 0.137083 Eh
Thermal correction to Gibbs Free Energy 0.091709 Eh
Sum of electronic and zero-point Energies -475.425126 Eh
Sum of electronic and thermal Energies -475.416003 Eh
Sum of electronic and thermal Enthalpies -475.415059 Eh
Sum of electronic and thermal Free Energies -475.460433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7545 0.8956 -0.0006 2.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6430 -54.6175 -59.2403 7.2289 0.0027 0.0019

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