GENERAL INFO

Title: 000076082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 O 1
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: -401.598721625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7847 -2.8111 0.2019 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6075 -53.8977 -55.2125 7.3099 -0.2153 0.0341

JOB |

Energies

Energy Value Units
SCF Done: -401.598720510 Eh
Zero-point correction 0.145775 Eh
Thermal correction to Energy 0.153740 Eh
Thermal correction to Enthalpy 0.154684 Eh
Thermal correction to Gibbs Free Energy 0.113535 Eh
Sum of electronic and zero-point Energies -401.452945 Eh
Sum of electronic and thermal Energies -401.444981 Eh
Sum of electronic and thermal Enthalpies -401.444037 Eh
Sum of electronic and thermal Free Energies -401.485185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7916 2.8156 0.0665 2.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6361 -53.6906 -55.2059 7.1937 -0.0551 -0.0193

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