GENERAL INFO

Title: 000080515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109356
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: -401.571417844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8542 -0.3761 1.1596 3.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3213 -53.8877 -53.7175 10.2088 5.9965 -1.7588

JOB |

Energies

Energy Value Units
SCF Done: -401.571412601 Eh
Zero-point correction 0.146737 Eh
Thermal correction to Energy 0.155020 Eh
Thermal correction to Enthalpy 0.155964 Eh
Thermal correction to Gibbs Free Energy 0.113090 Eh
Sum of electronic and zero-point Energies -401.424676 Eh
Sum of electronic and thermal Energies -401.416392 Eh
Sum of electronic and thermal Enthalpies -401.415448 Eh
Sum of electronic and thermal Free Energies -401.458323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8668 -0.1147 -1.1836 3.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5165 -51.9202 -53.5266 -10.9401 -4.1725 -1.2150

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