GENERAL INFO

Title: 000007675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4200
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: -401.582982592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1140 -3.0689 -0.3714 5.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6576 -51.0734 -55.3823 -8.7843 1.1305 -2.2216

JOB |

Energies

Energy Value Units
SCF Done: -401.582955126 Eh
Zero-point correction 0.147224 Eh
Thermal correction to Energy 0.155097 Eh
Thermal correction to Enthalpy 0.156041 Eh
Thermal correction to Gibbs Free Energy 0.114111 Eh
Sum of electronic and zero-point Energies -401.435731 Eh
Sum of electronic and thermal Energies -401.427858 Eh
Sum of electronic and thermal Enthalpies -401.426914 Eh
Sum of electronic and thermal Free Energies -401.468844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4365 2.5587 0.5003 5.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5905 -48.9290 -55.9235 7.8645 0.4659 -0.2570

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