GENERAL INFO

Title: 000078101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -514.838127382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8004 -0.7217 -0.0104 1.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6543 -58.8571 -68.3331 5.2414 0.0538 0.3802

JOB |

Energies

Energy Value Units
SCF Done: -514.838132715 Eh
Zero-point correction 0.157067 Eh
Thermal correction to Energy 0.166967 Eh
Thermal correction to Enthalpy 0.167911 Eh
Thermal correction to Gibbs Free Energy 0.122307 Eh
Sum of electronic and zero-point Energies -514.681066 Eh
Sum of electronic and thermal Energies -514.671165 Eh
Sum of electronic and thermal Enthalpies -514.670221 Eh
Sum of electronic and thermal Free Energies -514.715825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8483 -0.5879 0.0115 1.9396

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8334 -59.6618 -68.3508 -4.7660 -0.0025 -0.0200

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