GENERAL INFO

Title: 000107680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 O 3
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: -859.930904813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0153 5.4593 -0.1633 8.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0158 -98.2215 -110.1197 7.2299 2.7245 -0.2763

JOB |

Energies

Energy Value Units
SCF Done: -859.930898226 Eh
Zero-point correction 0.266237 Eh
Thermal correction to Energy 0.284347 Eh
Thermal correction to Enthalpy 0.285291 Eh
Thermal correction to Gibbs Free Energy 0.220527 Eh
Sum of electronic and zero-point Energies -859.664661 Eh
Sum of electronic and thermal Energies -859.646551 Eh
Sum of electronic and thermal Enthalpies -859.645607 Eh
Sum of electronic and thermal Free Energies -859.710372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2150 5.2307 0.1712 8.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1022 -98.0241 -110.2364 -6.7873 2.9953 0.8168

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