GENERAL INFO

Title: 000104448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87179
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: -401.601468679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1705 0.1146 -0.0010 1.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1592 -49.6099 -58.8951 5.4711 0.0040 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -401.601489699 Eh
Zero-point correction 0.145840 Eh
Thermal correction to Energy 0.154706 Eh
Thermal correction to Enthalpy 0.155650 Eh
Thermal correction to Gibbs Free Energy 0.113119 Eh
Sum of electronic and zero-point Energies -401.455650 Eh
Sum of electronic and thermal Energies -401.446784 Eh
Sum of electronic and thermal Enthalpies -401.445839 Eh
Sum of electronic and thermal Free Energies -401.488370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1621 0.1813 0.0010 1.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6017 -50.1691 -58.8952 -4.6959 0.0040 -0.0014

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